/usr/share/ergo/basis/ecp-sdd-pseudo is in ergo 3.4.0-1.
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1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 | **********************************************************************
* *
* Effective Core Potentials *
* Pseudo basis set for core electrons *
* *
**********************************************************************
**********************************************************************
* Hydrogen atom *
**********************************************************************
X 1
*
**********************************************************************
* Helium atom *
**********************************************************************
X 2
*
**********************************************************************
* Lithium atom *
* LI, Q=1., SEFIT,DF, P.FUENTEALBA, DISSERTATION 1984 *
* ECP-SDF-1VE LITHIUM *
**********************************************************************
A 3
*
2 2
1
2 1.000000000000 0.000000000000
1
2 1.276000000000 5.786000000000
1
2 1.607000000000 -1.065000000000
*
**********************************************************************
* Berylium atom *
* BE, Q=2., SEFIT,DF, G.IGEL-MANN, MOL.PHYS. 65, 1321 (1988) *
* ECP-SDF-2VE BERYLLIUM *
**********************************************************************
A 4
*
2 2
1
2 1.000000000000 0.000000000000
1
2 2.653000000000 13.325000000000
1
2 3.120000000000 -1.574000000000
*
**********************************************************************
* Boron atom *
* B ECP ECP2MWB Q=3., MEFIT,WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-3VE BORON *
**********************************************************************
A 5
*
3 2
1
2 1.000000000000 0.000000000000
1
2 4.506100000000 23.992960000000
1
2 5.229500000000 -1.766724000000
1
2 0.010800000000 -0.001754000000
*
**********************************************************************
* Carbon atom *
* C ECP ECP2MWB Q=4., MEFIT, WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-4VE CARBON *
**********************************************************************
A 6
*
3 2
1
2 1.000000000000 0.000000000000
1
2 6.401052000000 33.121638000000
1
2 7.307747000000 -1.986257000000
1
2 5.961796000000 -9.454318000000
*
**********************************************************************
* Nitrogen atom *
* N Q=5., ECP ECP2MWB MEFIT, WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-5VE NITROGEN *
**********************************************************************
A 7
*
3 2
1
2 1.000000000000 0.000000000000
1
2 7.977232000000 38.533831000000
1
2 10.183854000000 -2.550810000000
1
2 11.559947000000 -2.995545000000
*
**********************************************************************
* Oxygen atom *
* O ECP ECP2MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-6VE OXYGEN *
**********************************************************************
A 8
*
3 2
1
2 1.000000000000 0.000000000000
1
2 10.445670000000 50.771069000000
1
2 18.045174000000 -4.903551000000
1
2 8.164798000000 -3.312124000000
*
**********************************************************************
* Fluorine atom *
* F, Q=7., MEFIT,WB, M.DOLG, DISSERTATION 1989 (MolPhys 1993) *
* ECP-MWB-7VE FLUORINE *
**********************************************************************
A 9
*
3 2
1
2 1.000000000000 0.000000000000
2
2 22.350400000000 102.597952000000
2 11.175200000000 19.049663000000
2
2 26.476800000000 -15.143960000000
2 13.238400000000 2.802921000000
1
2 0.031600000000 -0.001863000000
*
**********************************************************************
* Neon atom *
* Ne,Q=8, MEFIT,MWB, A.Nicklass, Diplom Thesis, 1990 *
* ECP-MWB-8VE NEON *
**********************************************************************
A 10
*
3 2
1
2 1.000000000000 0.000000000000
2
2 31.860162000000 112.525435660000
2 12.362219000000 28.300834540000
2
2 21.508034000000 -11.126585430000
2 12.910447000000 3.387549190000
1
2 0.850385000000 -0.184089210000
*
**********************************************************************
* Sodium atom *
* NA, Q=1., SEFIT,DF, P.FUENTEALBA, DISSERTATION 1984 *
* ECP-SDF-1VE SODIUM *
**********************************************************************
A 11
*
3 10
1
2 1.000000000000 0.000000000000
1
2 1.378000000000 10.839000000000
1
2 0.663900000000 2.303000000000
1
2 0.924900000000 -1.777000000000
*
**********************************************************************
* Magnesium atom *
* MG, Q=2, SEFIT,DF, P.FUENTEALBA, DISSERTATION 1984 *
* ECP-SDF-2VE MAGNESIUM *
**********************************************************************
A 12
*
3 10
1
2 1.000000000000 0.000000000000
1
2 1.732000000000 14.676000000000
1
2 1.115000000000 5.175700000000
1
2 1.203000000000 -1.816000000000
*
**********************************************************************
* Aluminum atom *
**********************************************************************
X 13
*
**********************************************************************
* Silicon atom *
* SI ECP ECP10MWB Q=4., MEFIT, WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-4VE SILICON *
**********************************************************************
A 14
*
3 10
1
2 1.000000000000 0.000000000000
1
2 2.713622000000 26.623319000000
1
2 1.966880000000 10.929954000000
1
2 2.710016000000 -4.669412000000
*
**********************************************************************
* Phosphorus atom *
* P ECP ECP10MWB Q=5., MEFIT, WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-5VE PHOSPHORUS *
**********************************************************************
A 15
*
3 10
1
2 1.000000000000 0.000000000000
1
2 2.940560000000 26.532261000000
1
2 2.227713000000 11.497210000000
1
2 5.661706000000 -16.772780000000
*
**********************************************************************
* Sulphur atom *
* S ECP ECP10MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-6VE SULFUR *
**********************************************************************
A 16
*
3 10
1
2 1.000000000000 0.000000000000
1
2 3.743892000000 37.974819000000
1
2 3.086087000000 18.790529000000
1
2 4.862414000000 -7.837964000000
*
**********************************************************************
* Chlorine atom *
* CL, Q=7., MEFIT,WB, Mol Phys 1993 *
* M.DOLG, DISSERTATION, Universitaet Stuttgart, 1989. *
* ECP-MWB-7VE CHLORINE *
**********************************************************************
A 17
*
3 10
1
2 1.000000000000 0.000000000000
2
2 6.394300000000 33.136632000000
2 3.197100000000 16.270728000000
2
2 5.620700000000 24.416993000000
2 2.810300000000 7.683050000000
1
2 5.338100000000 -8.587649000000
*
**********************************************************************
* Argon atom *
* Ar,Q=8, MEFIT,MWB, *
* A.Nicklass, Diplom Thesis, Universitaet Stuttgart, 1990. *
* ECP-MWB-8VE ARGON *
**********************************************************************
A 18
*
4 10
1
2 1.000000000000 0.000000000000
2
2 10.261721000000 68.667788010000
2 3.952725000000 24.042766290000
2
2 5.392714000000 27.730763310000
2 2.699967000000 4.045459040000
2
2 8.086235000000 -8.137476960000
2 4.016632000000 -1.664528080000
1
2 5.208459000000 -3.400098450000
*
**********************************************************************
* Potassium atom *
* MWB-9ve-ECP A.Bergner 1990 *
* ECP-MWB-9VE POTASSIUM *
**********************************************************************
A 19
*
4 10
1
2 1.000000000000 0.000000000000
1
2 6.843806920000 92.252639160000
1
2 4.217857010000 23.498034790000
1
2 6.497536520000 -7.315420420000
1
2 6.123613020000 -3.858319890000
*
**********************************************************************
* Calcium atom *
* MEFIT WB M. KAUPP 1989, 10ve-ECPs *
* M.Kaupp,PvR Schleyer,H.Stoll,H.Preuss, J.Chem.Phys 1991,94,1360. *
* ECP-MWB-10VE CALCIUM *
**********************************************************************
A 20
*
4 10
1
2 1.000000000000 0.000000000000
2
2 11.231672500000 138.785174300000
2 4.671960020000 16.504244080000
2
2 11.156907300000 83.123664450000
2 4.810141100000 13.502271900000
2
2 13.754728400000 -16.201965200000
2 4.762469790000 -1.132389800000
1
2 12.765845600000 -26.728178070000
*
**********************************************************************
* Scandium atom *
* SC, Q=11., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) *
* ECP-MHF-11VE SCANDIUM *
**********************************************************************
A 21
*
3 10
1
2 1.000000000000 0.000000000000
2
2 11.500000000000 139.523747000000
2 5.184000000000 15.550151800000
2
2 10.930000000000 83.160469800000
2 4.581000000000 8.651590360000
2
2 13.470000000000 -16.145843000000
2 4.375000000000 -0.525652720000
*
**********************************************************************
* Titanium atom *
* TI, Q=12, MEFIT,R, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) *
* ECP-MDF-12VE TITANIUM *
**********************************************************************
A 22
*
3 10
1
2 1.000000000000 0.000000000000
2
2 13.010000000000 158.241593000000
2 5.862000000000 17.511823900000
2
2 12.460000000000 95.235126800000
2 5.217000000000 10.047856000000
2
2 15.350000000000 -17.568861200000
2 4.980000000000 -0.587256120000
*
**********************************************************************
* Vanadium atom *
* V, Q=13., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) *
* ECP-MHF-13VE VANADIUM *
**********************************************************************
A 23
*
3 10
1
2 1.000000000000 0.000000000000
2
2 14.490000000000 179.975131000000
2 6.524000000000 20.967278600000
2
2 14.300000000000 110.695103000000
2 6.021000000000 12.735379500000
2
2 17.480000000000 -18.760118700000
2 5.709000000000 -0.721823220000
*
**********************************************************************
* Chromium atom *
* CR, Q=14., MEFIT,HF, M.DOLG, J.CHEM.PHYS.86, 866 (1986) *
* ECP-MHF-14VE CHROMIUM *
**********************************************************************
A 24
*
3 10
1
2 1.000000000000 0.000000000000
2
2 16.390000000000 203.163873000000
2 7.402000000000 25.757197700000
2
2 16.450000000000 126.490042000000
2 6.962000000000 16.721504000000
2
2 19.930000000000 -20.201922000000
2 6.598000000000 -0.939332930000
*
**********************************************************************
* Manganese atom *
* MN, Q=15., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) *
* ECP-MHF-15VE MANGANESE *
**********************************************************************
A 25
*
3 10
1
2 1.000000000000 0.000000000000
2
2 18.520000000000 228.350222000000
2 8.373000000000 32.302067000000
2
2 18.920000000000 143.986607000000
2 8.017000000000 21.888288900000
2
2 22.720000000000 -21.723501300000
2 7.640000000000 -1.345103620000
*
**********************************************************************
* Iron atom *
* FE, Q=16., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) *
* ECP-MHF-16VE IRON *
**********************************************************************
A 26
*
3 10
1
2 1.000000000000 0.000000000000
2
2 20.930000000000 255.739998000000
2 9.445000000000 40.465351000000
2
2 21.760000000000 163.312147000000
2 9.178000000000 28.147568100000
2
2 25.900000000000 -23.291918200000
2 8.835000000000 -1.618081090000
*
**********************************************************************
* Cobalt atom *
* CO, Q=17., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1986) *
* ECP-MHF-17VE COBALT *
**********************************************************************
A 27
*
3 10
1
2 1.000000000000 0.000000000000
2
2 23.660000000000 285.897590000000
2 10.610000000000 50.457240300000
2
2 25.040000000000 185.022059000000
2 10.440000000000 35.924631200000
2
2 29.540000000000 -24.948768800000
2 10.180000000000 -2.066192290000
*
**********************************************************************
* Nickel atom *
* NI, Q=18., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) *
* ECP-MHF-18VE NICKEL *
**********************************************************************
A 28
*
3 10
1
2 1.000000000000 0.000000000000
2
2 26.740000000000 319.348892000000
2 11.860000000000 62.508143400000
2
2 28.800000000000 209.588481000000
2 11.790000000000 44.922870900000
2
2 33.700000000000 -26.724425900000
2 11.660000000000 -2.573495510000
*
**********************************************************************
* Copper atom *
* CU, Q=20., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) *
* ECP-MHF-19VE COPPER *
**********************************************************************
A 29
*
3 10
1
2 1.000000000000 0.000000000000
2
2 30.220000000000 356.958083000000
2 13.190000000000 76.256401500000
2
2 33.130000000000 238.161656000000
2 13.220000000000 55.193706900000
2
2 38.420000000000 -28.623080300000
2 13.260000000000 -3.125770850000
*
**********************************************************************
* Zinc atom *
* ZN, Q=2., MEFIT,WB J.Comp.Chem.1990,11,1029 *
* ECP-MWB-2VE ZINC *
**********************************************************************
A 30
*
3 28
1
2 1.000000000000 0.000000000000
2
2 1.498800000000 18.316720000000
2 0.749000000000 -3.405011000000
2
2 1.532800000000 11.464300000000
2 0.787100000000 -1.327391000000
2
2 0.750300000000 1.583946000000
2 0.374800000000 0.333347600000
*
**********************************************************************
* Gallium atom *
* GA ECP ECP28MWB Q=3., MEFIT,WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-3VE GALLIUM *
**********************************************************************
A 31
*
4 28
1
2 1.000000000000 0.000000000000
1
2 5.215960000000 203.853972000000
1
2 4.308904000000 156.103390000000
1
2 0.496357000000 1.031647000000
1
2 1.715170000000 -10.673735000000
*
**********************************************************************
* Germanium atom *
* GE ECP ECP28MWB Q=4., MEFIT,WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-4VE GERMANIUM *
**********************************************************************
A 32
*
4 28
1
2 1.000000000000 0.000000000000
1
2 4.815409000000 149.246579000000
1
2 4.169515000000 132.844335000000
1
2 0.591958000000 1.346154000000
1
2 1.791770000000 -7.044223000000
*
**********************************************************************
* Arsenic atom *
* AS ECP ECP28MWB Q=5., MEFIT,WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-5VE ARSENIC *
**********************************************************************
A 33
*
4 28
1
2 1.000000000000 0.000000000000
1
2 3.612625000000 53.965620000000
1
2 3.907926000000 88.949088000000
1
2 1.926467000000 22.420288000000
1
2 1.773434000000 -4.704815000000
*
**********************************************************************
* Selenium atom *
* SE E CP E CP28MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-6VE SELENIUM *
**********************************************************************
A 34
*
3 28
1
2 1.000000000000 0.000000000000
1
2 4.237057000000 79.663345000000
1
2 2.910334000000 31.560993000000
1
2 2.335701000000 30.804610000000
1
2 2.254639000000 -6.546875000000
*
**********************************************************************
* Bromine atom *
* BR, Q=7., MEFIT,WB, Mol Phys 1993 *
* M.DOLG, DISSERTATION 1989, J.Chem.Phys.1989,91,1762 *
* ECP-MWB-7VE BROMINE *
**********************************************************************
A 35
*
4 28
1
2 1.000000000000 0.000000000000
2
2 5.021800000000 61.513721000000
2 2.510900000000 9.021493000000
2
2 4.281400000000 53.875864000000
2 2.140700000000 4.629402000000
2
2 2.880000000000 20.849677000000
2 1.440000000000 2.965444000000
1
2 2.720700000000 -8.161493000000
*
**********************************************************************
* Krypton atom *
* Kr,Q=8, MEFIT,MWB, A.Nicklass, Diplom Thesis, 1990 *
* ECP-MWB-8VE KRYPTON *
**********************************************************************
A 36
*
4 28
1
2 1.000000000000 0.000000000000
2
2 5.877718000000 73.915693900000
2 3.084622000000 16.168250800000
2
2 5.164110000000 58.517691010000
2 2.358302000000 8.259100730000
2
2 3.215362000000 33.458227760000
2 1.285008000000 0.677253310000
2
2 4.082869000000 -15.158698590000
2 1.193960000000 -0.174088250000
*
**********************************************************************
* Rubidium atom *
* MWB-9-VALENZEL.PP W.Kuechle 1989 *
* ECP-MWB-9VE RUBIDIUM *
**********************************************************************
A 37
*
4 28
1
2 1.000000000000 0.000000000000
2
2 5.036518070000 89.500198220000
2 1.970849630000 0.493761980000
2
2 4.258341190000 58.568974920000
2 1.470709610000 0.431791080000
2
2 3.023127740000 26.224898090000
2 0.650383460000 0.962839500000
2
2 2.823904320000 -8.180093270000
2 1.314681180000 0.471441470000
*
**********************************************************************
* Strontium atom *
* MWB-10-ve-ECP M. KAUPP 1989 *
* M.Kaupp,PvR.Schleyer,H.Stoll,H.Preuss,J.Chem.Phys. 1991,94,1360. *
* ECP-MWB-10VE STRONTIUM *
**********************************************************************
A 38
*
4 28
1
2 1.000000000000 0.000000000000
2
2 7.400074340000 135.479430010000
2 3.606379110000 17.534463160000
2
2 6.484868170000 88.359709130000
2 3.288052690000 15.394371590000
2
2 4.622840790000 29.888986840000
2 2.246903880000 6.659413990000
1
2 4.633975340000 -15.805992030000
*
**********************************************************************
* Yttrium atom *
* Y MEFIT,WB Q=11 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-11VE YTTRIUM *
**********************************************************************
A 39
*
4 28
1
2 1.000000000000 0.000000000000
2
2 7.488049400000 135.153844120000
2 3.744024700000 15.552441300000
2
2 6.445377200000 87.784991670000
2 3.222688600000 11.564065990000
2
2 4.658447200000 29.701000720000
2 2.329223600000 5.539968470000
2
2 6.584212000000 -19.122198110000
2 3.292106000000 -2.436375430000
*
**********************************************************************
* Zirconium atom *
* ZR MEFIT,WB Q=12 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-12VE ZIRCONIUM *
**********************************************************************
A 40
*
4 28
1
2 1.000000000000 0.000000000000
2
2 8.200000000000 150.267591060000
2 4.089727800000 18.976216500000
2
2 7.110000000000 99.622123720000
2 3.596798000000 14.168733290000
2
2 5.350000000000 35.045123550000
2 2.491821500000 6.111259480000
2
2 7.540000000000 -21.093776050000
2 3.770000000000 -3.080694270000
*
**********************************************************************
* Niobium atom *
* NB MEFIT,WB Q=28. Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-13VE NIOBIUM *
**********************************************************************
A 41
*
4 28
1
2 1.000000000000 0.000000000000
2
2 8.900000000000 165.179143490000
2 4.430000000000 21.992974370000
2
2 7.770000000000 111.794414450000
2 3.960000000000 16.633483260000
2
2 6.050000000000 38.112248800000
2 2.840000000000 8.039167270000
2
2 8.490000000000 -22.929549960000
2 4.250000000000 -3.666309860000
*
**********************************************************************
* Molybdenum atom *
* MO MEFIT,WB Q=14 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-14VE MOLYBDENUM *
**********************************************************************
A 42
*
4 28
1
2 1.000000000000 0.000000000000
2
2 9.714593800000 180.103108500000
2 4.680500400000 24.997227910000
2
2 8.142136600000 123.772752310000
2 4.625986300000 19.530228000000
2
2 6.618414800000 48.375022290000
2 3.248751600000 8.892052740000
2
2 9.450000000000 -24.805177070000
2 4.720000000000 -4.153781550000
*
**********************************************************************
* Technetium atom *
* TC MEFIT,WB Q=15 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-15VE TECHNETIUM *
**********************************************************************
A 43
*
4 28
1
2 1.000000000000 0.000000000000
2
2 10.422346200000 195.159165910000
2 5.036516000000 28.092603330000
2
2 8.950449400000 135.284566220000
2 4.854439400000 21.806504300000
2
2 6.945696800000 54.329729420000
2 3.970584900000 11.155067950000
2
2 10.400000000000 -26.562447470000
2 5.200000000000 -4.585680540000
*
**********************************************************************
* Ruthenium atom *
* RU MEFIT,WB Q=16 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-16VE RUTHENIUM *
**********************************************************************
A 44
*
4 28
1
2 1.000000000000 0.000000000000
2
2 11.105269300000 209.822971220000
2 5.414745400000 30.654726420000
2
2 9.771270700000 146.336182280000
2 5.073990800000 24.127877230000
2
2 7.671423100000 67.515896670000
2 4.136564700000 9.870104150000
2
2 11.360000000000 -28.340616270000
2 5.680000000000 -4.944629230000
*
**********************************************************************
* Rhodium atom *
* RH MEFIT,WB Q=17 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-17VE RHODIUM *
**********************************************************************
A 45
*
4 28
1
2 1.000000000000 0.000000000000
2
2 11.720000000000 225.347753530000
2 5.820000000000 32.823188980000
2
2 10.420000000000 158.709411590000
2 5.450000000000 26.444100490000
2
2 8.820000000000 62.758625720000
2 3.870000000000 10.978719470000
2
2 12.310000000000 -30.093455720000
2 6.160000000000 -5.218481920000
*
**********************************************************************
* Palladium atom *
* PD MEFIT,WB Q=18 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-18VE PALLADIUM *
**********************************************************************
A 46
*
4 28
1
2 1.000000000000 0.000000000000
2
2 12.430000000000 240.229040330000
2 6.170759400000 35.171943470000
2
2 11.080000000000 170.417276050000
2 5.829554100000 28.472132870000
2
2 9.510000000000 69.013844880000
2 4.139781100000 11.750861580000
2
2 13.270000000000 -31.929554310000
2 6.630000000000 -5.398216940000
*
**********************************************************************
* Silver atom *
* AG MEFIT,WB Q=19 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-19VE SILVER *
**********************************************************************
A 47
*
4 28
1
2 1.000000000000 0.000000000000
2
2 13.130000000000 255.139364520000
2 6.510000000000 36.866121540000
2
2 11.740000000000 182.181868710000
2 6.200000000000 30.357751480000
2
2 10.210000000000 73.719260870000
2 4.380000000000 12.502117120000
2
2 14.220000000000 -33.689920120000
2 7.110000000000 -5.531120210000
*
**********************************************************************
* Cadmium atom *
* CD MEFIT,WB Q=20. Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-20VE CADMIUM *
**********************************************************************
A 48
*
4 28
1
2 1.000000000000 0.000000000000
2
2 13.835868900000 270.009483240000
2 6.857270400000 38.767307980000
2
2 12.404971000000 193.829629390000
2 6.567799500000 31.896525230000
2
2 10.896925300000 79.193647000000
2 4.641164900000 13.230826740000
2
2 15.184795700000 -35.476625550000
2 7.592397800000 -5.617676850000
*
**********************************************************************
* Indium atom *
* IN ECP ECP46MWB Q=3., MEFIT,WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-3VE INDIUM *
**********************************************************************
A 49
*
4 46
1
2 1.000000000000 0.000000000000
2
2 1.435091000000 29.165219000000
2 0.695805000000 -4.190806000000
2
2 1.440832000000 36.990542000000
2 0.701392000000 -3.365820000000
1
2 0.961236000000 20.000531000000
1
2 0.884369000000 -6.019092000000
*
**********************************************************************
* Tin atom *
* SN ECP ECP46MWB Q=4., MEFIT,WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-4VE TIN *
**********************************************************************
A 50
*
4 46
1
2 1.000000000000 0.000000000000
2
2 1.969725000000 67.925347000000
2 0.972375000000 -7.478546000000
2
2 1.999210000000 56.602880000000
2 0.999042000000 -2.161776000000
1
2 0.500361000000 2.576336000000
1
2 1.230880000000 -10.109253000000
*
**********************************************************************
* Antimony atom *
* SB ECP ECP46MWB Q=5., MEFIT,WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-5VE ANTIMONY *
**********************************************************************
A 51
*
4 46
1
2 1.000000000000 0.000000000000
2
2 2.491091000000 68.427938000000
2 1.341575000000 -4.398631000000
2
2 2.143864000000 63.965469000000
2 0.585503000000 -0.578726000000
1
2 0.795401000000 7.803661000000
1
2 1.609251000000 -14.517687000000
*
**********************************************************************
* Tellerium atom *
* TE ECP ECP46MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 *
* ECP-MWB-6VE TELLURIUM *
**********************************************************************
A 52
*
4 46
1
2 1.000000000000 0.000000000000
2
2 2.923794000000 50.083805000000
2 1.152754000000 1.968140000000
2
2 2.603086000000 119.820702000000
2 0.985448000000 -2.039048000000
1
2 1.435019000000 37.757214000000
1
2 1.939270100000 -17.864641000000
*
**********************************************************************
* Iodine atom *
* I, Q=7., Mol Phys 1993 *
* MEFIT,WB, M.DOLG, DISSERTATION 1989 J.Chem.Phys.1989,91,1762 *
* ECP-MWB-7VE IODINE *
**********************************************************************
A 53
*
4 46
1
2 1.000000000000 0.000000000000
2
2 3.511200000000 83.113863000000
2 1.755600000000 5.201876000000
2
2 2.968800000000 82.811109000000
2 1.484400000000 3.379682000000
2
2 1.906600000000 10.304277000000
2 0.953300000000 7.588032000000
1
2 2.307500000000 -21.477936000000
*
**********************************************************************
* Xenon atom *
* Xe,Q=8, MEFIT,MWB, A.Nicklass, Diplom Thesis, 1990 *
* ECP-MWB-8VE XENON *
**********************************************************************
A 54
*
4 46
1
2 1.000000000000 0.000000000000
2
2 3.940263000000 122.763829340000
2 2.277264000000 8.308851150000
2
2 3.028373000000 68.823004370000
2 1.394319000000 3.646742230000
2
2 2.122605000000 23.652078540000
2 0.798669000000 3.258441130000
2
2 6.164360000000 -47.703198760000
2 1.542374000000 -6.541139910000
*
**********************************************************************
* Cesium atom *
* Cs-46-mwb A.Bergner 1990 *
* ECP-MWB-9VE CESIUM *
**********************************************************************
A 55
*
4 46
1
2 1.000000000000 0.000000000000
1
2 3.320940960000 83.314641080000
1
2 3.473073440000 156.100700610000
1
2 1.233987810000 12.756414600000
1
2 3.123269060000 -28.884309170000
*
**********************************************************************
* Barium atom *
* MWB-10-VALENZEL.PP M. KAUPP 1989 *
* M.Kaupp,PvR Schleyer,H.Stoll,H.Preuss, J.Chem.Phys 1991,94,1360. *
* ECP-MWB-10VE BARIUM *
**********************************************************************
A 56
*
4 46
1
2 1.000000000000 0.000000000000
2
2 9.526986150000 427.845816060000
2 4.487509930000 204.417530090000
2
2 8.315929780000 293.605863620000
2 4.292217180000 294.193315950000
2
2 5.916108380000 112.550401690000
2 2.874842200000 181.782620810000
1
2 3.589464680000 -33.473174200000
*
**********************************************************************
* Lanthanum atom *
* LA, MEFIT,WB Q=11. assuming a trivalent la-atom *
* M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) *
* ECP-MWB-11VE LANTHANUM *
**********************************************************************
A 57
*
4 46
1
2 1.000000000000 0.000000000000
2
2 3.309900000000 91.932177000000
2 1.655000000000 -3.788764000000
2
2 2.836800000000 63.759486000000
2 1.418400000000 -0.647958000000
2
2 2.021300000000 36.116173000000
2 1.010700000000 0.219114000000
1
2 0.936600000000 8.592705000000
*
**********************************************************************
* Cerium atom *
* CE, MEFIT,WB Q=11. assuming a trivalent ce-atom *
* M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) *
* ECP-MWB-11VE CERIUM *
**********************************************************************
A 58
*
4 47
1
2 1.000000000000 0.000000000000
2
2 3.522200000000 95.842155000000
2 1.761100000000 -3.775040000000
2
2 3.017700000000 68.092779000000
2 1.508900000000 -0.966756000000
2
2 2.144300000000 36.381848000000
2 1.072700000000 0.190447000000
1
2 1.162300000000 12.704802000000
*
**********************************************************************
* Praseodynium atom *
**********************************************************************
X 59
*
**********************************************************************
* Neodymium atom *
* Nd, MEFIT,WB Q=10. assuming a divalent nd-atom *
* M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) *
* ECP-MWB-10VE NEODYNIUM *
**********************************************************************
A 60
*
4 50
1
2 1.000000000000 0.000000000000
2
2 4.196400000000 122.314966000000
2 2.098200000000 -6.178775000000
2
2 3.530800000000 79.852477000000
2 1.765400000000 -1.544026000000
2
2 2.379700000000 37.226658000000
2 1.189900000000 -0.898127000000
1
2 0.951400000000 7.331006000000
*
**********************************************************************
* Promethium atom *
**********************************************************************
X 61
*
**********************************************************************
* Samarium atom *
* Sm, MEFIT,WB Q=10. assuming a divalent sm-atom *
* M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) *
* ECP-MWB-10VE SAMARIUM *
**********************************************************************
A 62
*
4 52
1
2 1.000000000000 0.000000000000
2
2 4.831200000000 153.167043000000
2 2.415600000000 -8.592215000000
2
2 4.061300000000 98.845412000000
2 2.030700000000 -2.655907000000
2
2 2.708300000000 41.022141000000
2 1.354200000000 -1.292004000000
1
2 1.029700000000 7.217476000000
*
**********************************************************************
* Europium atom *
* Eu, MEFIT,WB Q=10. assuming a divalent eu-atom *
* M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) *
* ECP-MWB-10VE EUROPIUM *
**********************************************************************
A 63
*
4 53
1
2 1.000000000000 0.000000000000
2
2 5.185200000000 172.797896000000
2 2.592600000000 -10.092260000000
2
2 4.358800000000 111.315027000000
2 2.179400000000 -3.402558000000
2
2 2.890200000000 41.867729000000
2 1.445100000000 -1.287433000000
1
2 1.070500000000 7.176158000000
*
**********************************************************************
* Gadolinium atom *
* GD, MEFIT,WB Q=11. assuming a trivalent gd-atom *
* M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) *
* ECP-MWB-11VE GADOLINIUM *
**********************************************************************
A 64
*
4 53
1
1 1.00000000 0.00000000
2
2 5.026000000000 139.601619000000
2 2.513000000000 -6.879694000000
2
2 4.302200000000 79.873824000000
2 2.151100000000 0.938419000000
2
2 3.001100000000 32.709729000000
2 1.505500000000 1.241952000000
1
2 1.262000000000 8.849776000000
*
**********************************************************************
* Terbium atom *
* Tb, MEFIT,WB Q=10. assuming a divalent tb-atom *
* M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) *
* ECP-MWB-10VE TERBIUM *
**********************************************************************
A 65
*
4 55
1
2 1.000000000000 0.000000000000
2
2 5.991600000000 226.166240000000
2 2.995800000000 -14.100361000000
2
2 5.034600000000 141.695166000000
2 2.517300000000 -4.965426000000
2
2 3.297700000000 48.981700000000
2 1.648900000000 -2.067529000000
1
2 1.154600000000 7.103860000000
*
**********************************************************************
* Dysprosium atom *
**********************************************************************
X 66
*
**********************************************************************
* Holmium atom *
* Ho, MEFIT,WB Q=10. assuming a divalent ho-atom *
* M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) *
* ECP-MWB-10VE HOLMIUM *
**********************************************************************
A 67
*
4 57
1
2 1.000000000000 0.000000000000
2
2 6.975400000000 310.596178000000
2 3.487700000000 -20.099095000000
2
2 5.858800000000 188.411299000000
2 2.929400000000 -7.275582000000
2
2 3.784400000000 58.955765000000
2 1.892200000000 -3.142476000000
1
2 1.243000000000 7.050293000000
*
**********************************************************************
* Erbium atom *
**********************************************************************
X 68
*
**********************************************************************
* Thulium atom *
**********************************************************************
X 69
*
**********************************************************************
* Ytterbium atom *
* YB, MEFIT,WB Q=11. assuming a trivalent yb-atom *
* M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) *
* ECP-MWB-11VE YTTERBIUM *
**********************************************************************
A 70
*
4 59
1
2 1.000000000000 0.000000000000
2
2 7.167400000000 140.926118000000
2 3.583700000000 1.454935000000
2
2 6.146000000000 76.745228000000
2 3.073000000000 7.766207000000
2
2 4.203000000000 46.067636000000
2 2.101500000000 -0.482389000000
1
2 1.550000000000 8.722119000000
*
**********************************************************************
* Luthetium atom *
* LU, MEFIT,WB Q=11. assuming a trivalent lu-atom *
* M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) *
* ECP-MWB-11VE LUTHETIUM *
**********************************************************************
A 71
*
4 60
1
2 1.000000000000 0.000000000000
2
2 7.631500000000 141.300211000000
2 3.815700000000 3.493950000000
2
2 6.546300000000 76.059248000000
2 3.273100000000 9.440662000000
2
2 4.459700000000 49.091473000000
2 2.229800000000 -0.846410000000
1
2 1.603000000000 8.722955000000
*
**********************************************************************
* Hafnium atom *
* HF MEFIT,WB Q=12 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-12VE HAFNIUM *
**********************************************************************
A 72
*
4 60
1
2 1.000000000000 0.000000000000
2
2 14.769959000000 1499.284710730000
2 7.384979400000 40.282101360000
2
2 9.849489500000 397.733005330000
2 4.924744500000 19.316405860000
2
2 6.096756400000 101.329805260000
2 3.048378200000 5.873438210000
1
2 1.785769840000 10.046722510000
*
**********************************************************************
* Tantalum atom *
* TA MEFIT,WB Q=13 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-13VE TANTALUM *
**********************************************************************
A 73
*
4 60
1
2 1.000000000000 0.000000000000
2
2 14.546407700000 1345.880647030000
2 7.273203800000 36.766806200000
2
2 9.935565290000 378.425301450000
2 4.967782430000 22.293090860000
2
2 6.347376910000 104.883955710000
2 3.173688460000 8.755848050000
1
2 2.017881110000 12.017960940000
*
**********************************************************************
* Tungsten atom *
* W MEFIT,WB Q=14 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-14VE TUNGSTEN *
**********************************************************************
A 74
*
4 60
1
2 1.000000000000 0.000000000000
2
2 14.322856400000 1192.395882260000
2 7.161428100000 32.522933150000
2
2 10.021641100000 359.031967110000
2 5.010820400000 24.030380190000
2
2 6.597997430000 108.301348970000
2 3.298998710000 10.982528270000
1
2 2.258888460000 14.152579470000
*
**********************************************************************
* Rhenium atom *
* RE MEFIT,WB Q=15 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-15VE RHENIUM *
**********************************************************************
A 75
*
4 60
1
2 1.000000000000 0.000000000000
2
2 14.099305100000 1038.951572260000
2 7.049652500000 29.561738300000
2
2 10.107716900000 339.543509650000
2 5.053858300000 24.913696460000
2
2 6.848617940000 111.699652750000
2 3.424308970000 12.624329270000
1
2 2.508650590000 16.449852270000
*
**********************************************************************
* Osmium atom *
* OS MEFIT,WB Q=16 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-16VE OSMIUM *
**********************************************************************
A 76
*
4 60
1
2 1.000000000000 0.000000000000
2
2 13.875753900000 885.405719140000
2 6.937876900000 25.967040140000
2
2 10.193792600000 320.083901850000
2 5.096896200000 26.148764930000
2
2 7.099238460000 115.044843130000
2 3.549619230000 13.622574570000
1
2 2.767075100000 18.909457010000
*
**********************************************************************
* Iridium atom *
* IR MEFIT,WB Q=17 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-17VE IRIDIUM *
**********************************************************************
A 77
*
4 60
1
2 1.000000000000 0.000000000000
2
2 13.652202600000 732.269199780000
2 6.826101300000 26.484720870000
2
2 10.279868400000 299.489473570000
2 5.139934100000 26.466233540000
2
2 7.349858970000 124.457594510000
2 3.674929490000 14.035995180000
1
2 3.034071920000 21.531031070000
*
**********************************************************************
* Platinum atom *
* PT MEFIT,WB Q=18 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-18VE PLATINUM *
**********************************************************************
A 78
*
4 60
1
2 1.000000000000 0.000000000000
2
2 13.428651300000 579.223860920000
2 6.714325600000 29.669490620000
2
2 10.365944200000 280.860774220000
2 5.182972100000 26.745382040000
2
2 7.600479490000 120.396444290000
2 3.800239740000 15.810920580000
1
2 3.309568570000 24.314375730000
*
**********************************************************************
* Gold atom *
* AU MEFIT,WB Q=19. Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-19VE GOLD *
**********************************************************************
A 79
*
4 60
1
1 1.00000000 0.00000000
2
2 13.205100000000 426.846679200000
2 6.602550000000 37.007082850000
2
2 10.452020000000 261.199580380000
2 5.226010000000 26.962496040000
2
2 7.851100000000 124.790665610000
2 3.925550000000 16.300725730000
2
2 4.789820000000 30.490088900000
2 2.394910000000 5.171073810000
*
**********************************************************************
* Mercury atom *
* HG MEFIT,WB Q=20 Theor.Chim.Acta 1990,77,123 *
* ECP-MWB-20VE MERCURY *
**********************************************************************
A 80
*
4 60
1
2 1.000000000000 0.000000000000
2
2 12.981548700000 275.737211740000
2 6.490774400000 49.089212490000
2
2 10.538095800000 241.540073980000
2 5.269047900000 27.396590810000
2
2 8.101720510000 127.867007610000
2 4.050860260000 16.608311510000
1
2 3.885791120000 30.364996430000
*
**********************************************************************
* Thallium atom *
* Tl,MEFIT,WB,Q=78, *
* W.Kuechle,M.Dolg,H.Stoll,H.Preuss,Mol.Phys. 1991,74,1245. *
* ECP-MWB-3VE THALLIUM *
**********************************************************************
A 81
*
4 78
1
2 0.820617000000 -12.270540000000
4
2 10.000000000000 73.186683000000
2 1.977541000000 51.707959000000
2 0.326238000000 -1.016498000000
2 0.820617000000 12.270540000000
3
2 1.032140000000 19.730431000000
2 0.543063000000 -2.962673000000
2 0.820617000000 12.270540000000
3
2 0.709633000000 -3.979439000000
2 0.354817000000 2.772690000000
2 0.820617000000 12.270540000000
2
2 0.689156000000 -4.426786000000
2 0.820617000000 12.270540000000
*
**********************************************************************
* Lead atom *
* Pb,MEFIT,WB,Q=78, without g-projector *
* W.Kuechle,M.Dolg,H.Stoll,H.Preuss,Mol.Phys. 1991,74,1245. *
* ECP-MWB-4VE LEAD *
**********************************************************************
A 82
*
4 78
1
2 1.000000000000 0.000000000000
3
2 9.999911000000 97.587955000000
2 1.456727000000 20.860797000000
2 0.529161000000 -1.873342000000
2
2 1.249013000000 51.719254000000
2 0.678119000000 -7.768209000000
2
2 0.744930000000 2.640822000000
2 0.307446000000 1.300760000000
1
2 0.848699000000 -5.706056000000
*
**********************************************************************
* Bismuth atom *
# Bi,MEFIT,WB,Q=78, without g-projector *
* W.Kuechle,M.Dolg,H.Stoll,H.Preuss,Mol.Phys. 1991,74,1245. *
* ECP-MWB-5VE BISMUTH *
**********************************************************************
A 83
*
4 78
1
2 1.000000000000 0.000000000000
3
2 10.000000000000 122.047401000000
2 1.509835000000 14.031690000000
2 0.161152000000 -0.161988000000
2
2 1.426415000000 51.045868000000
2 0.760490000000 -6.188526000000
2
2 0.780226000000 20.535804000000
2 0.260075000000 -0.136196000000
1
2 0.973608000000 -6.414226000000
*
**********************************************************************
* Polonium atom *
**********************************************************************
X 84
*
**********************************************************************
* Astatine atom *
**********************************************************************
X 85
*
**********************************************************************
* Radon atom *
* Rn,Q=8, MEFIT,MWB, Mol.Phys. 1991,74,1265 *
* without g-projector *
* ECP-MWB-8VE RADON *
**********************************************************************
A 86
*
4 78
1
2 1.000000000000 0.000000000000
3
2 0.922386000000 -5.019005000000
2 1.781915000000 37.036790000000
2 10.804601000000 195.103308000000
2
2 0.724291000000 -1.966481000000
2 1.363860000000 23.464059000000
2
2 0.769400000000 7.483457000000
2 1.538800000000 9.361900000000
1
2 1.213897000000 -6.763150000000
*
**********************************************************************
* Francium atom *
**********************************************************************
X 87
*
**********************************************************************
* Radium atom *
**********************************************************************
X 88
*
**********************************************************************
* Actinium atom *
**********************************************************************
X 89
*
**********************************************************************
* Thorium atom *
**********************************************************************
X 90
*
**********************************************************************
* Protactinium atom *
**********************************************************************
X 91
*
**********************************************************************
* Uranium atom *
**********************************************************************
X 92
*
**********************************************************************
* Neptunium atom *
**********************************************************************
X 93
*
**********************************************************************
* Plutonium atom *
**********************************************************************
X 94
*
**********************************************************************
* Americum atom *
**********************************************************************
X 95
*
**********************************************************************
* Curium atom *
**********************************************************************
X 96
*
**********************************************************************
* Berkelium atom *
**********************************************************************
X 97
*
**********************************************************************
* Californium atom *
**********************************************************************
X 98
*
**********************************************************************
* Einsteinium atom *
**********************************************************************
X 99
*
**********************************************************************
* Fermium atom *
**********************************************************************
X 100
*
**********************************************************************
* Mendelevium atom *
**********************************************************************
X 101
*
**********************************************************************
* Nobelium atom *
**********************************************************************
X 102
*
**********************************************************************
* Lawrencium atom *
**********************************************************************
X 103
*
**********************************************************************
* Rutherfordium atom *
**********************************************************************
X 104
*
**********************************************************************
* Hahnium atom *
**********************************************************************
X 105
*
**********************************************************************
* Seaborgium atom *
**********************************************************************
X 106
*
**********************************************************************
* Nielsbohrium atom *
**********************************************************************
X 107
*
**********************************************************************
* Hassium atom *
**********************************************************************
X 108
*
**********************************************************************
* Meitnerium atom *
**********************************************************************
X 109
*
**END OF FILE**
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