/usr/share/ergo/basis/cc-pwCVDZ is in ergo 3.4.0-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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$
$Elements supported
$ H He B C N O F Ne Al Si P S Cl Ar
$Elements References
$-------- ----------
$ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
$Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
$Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
$Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
$Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
$
$ Polarization and/or diffuse functions
$Elements References
$-------- ----------
$B - Ne: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002)
$Al - Ar:
$
************************************************************************
a 1
$ HYDROGEN (4s,1p) -> [2s,1p]
$ S-TYPE FUNCTIONS
4 2 0
13.0100000 0.01968500 0.00000000
1.9620000 0.13797700 0.00000000
0.4446000 0.47814800 0.00000000
0.1220000 0.50124000 1.00000000
$ P-TYPE FUNCTIONS
1 1 0
0.7270000 1.00000000
a 2
$ HELIUM (4s,1p) -> [2s,1p]
$ S-TYPE FUNCTIONS
4 2 0
38.3600000 0.02380900 0.00000000
5.7700000 0.15489100 0.00000000
1.2400000 0.46998700 0.00000000
0.2976000 0.51302700 1.00000000
$ P-TYPE FUNCTIONS
1 1 0
1.2750000 1.00000000
a 5
$ BORON (9s,4p,1d) -> [3s,2p,1d]
$ BORON Tight (1s,1p)
$ S-TYPE FUNCTIONS
10 4 0
4570.00000000 0.00069600 -0.00013900 0.00000000 0.00000000
685.90000000 0.00535300 -0.00109700 0.00000000 0.00000000
156.50000000 0.02713400 -0.00544400 0.00000000 0.00000000
44.47000000 0.10138000 -0.02191600 0.00000000 0.00000000
14.48000000 0.27205500 -0.05975100 0.00000000 0.00000000
5.13100000 0.44840300 -0.13873200 0.00000000 0.00000000
1.89800000 0.29012300 -0.13148200 0.00000000 0.00000000
0.33290000 0.01432200 0.53952600 0.00000000 0.00000000
0.10430000 -0.00348600 0.58077400 1.00000000 0.00000000
2.46300000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 3 0
6.00100000 0.03548100 0.00000000 0.00000000
1.24100000 0.19807200 0.00000000 0.00000000
0.33640000 0.50523000 0.00000000 0.00000000
0.95380000 0.47949900 1.00000000 0.00000000
4.56600000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.34300000 1.00000000
a 6
$ CARBON (9s,4p,1d) -> [3s,2p,1d]
$ CARBON Tight (1s,1p)
$ S-TYPE FUNCTIONS
10 4 0
6665.00000000 0.00069200 -0.00014600 0.00000000 0.00000000
1000.00000000 0.00532900 -0.00115400 0.00000000 0.00000000
228.00000000 0.02707700 -0.00572500 0.00000000 0.00000000
64.71000000 0.10171800 -0.02331200 0.00000000 0.00000000
21.06000000 0.27474000 -0.06395500 0.00000000 0.00000000
7.49500000 0.44856400 -0.14998100 0.00000000 0.00000000
2.79700000 0.28507400 -0.12726200 0.00000000 0.00000000
0.52150000 0.01520400 0.54452900 0.00000000 0.00000000
0.15960000 -0.00319100 0.58049600 1.00000000 0.00000000
3.33900000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 3 0
9.43900000 0.03810900 0.00000000 0.00000000
2.00200000 0.20948000 0.00000000 0.00000000
0.54560000 0.50855700 0.00000000 0.00000000
0.15170000 0.46884200 1.00000000 0.00000000
7.23500000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.55000000 1.00000000
a 7
$ NITROGEN (9s,4p,1d) -> [3s,2p,1d]
$ NITROGEN Tight (1s,1p)
$ S-TYPE FUNCTIONS
10 4 0
9046.00000000 0.00070000 -0.00015300 0.00000000 0.00000000
1357.00000000 0.00538900 -0.00120800 0.00000000 0.00000000
309.30000000 0.02740600 -0.00599200 0.00000000 0.00000000
87.73000000 0.10320700 -0.02454400 0.00000000 0.00000000
28.56000000 0.27872300 -0.06745900 0.00000000 0.00000000
10.21000000 0.44854000 -0.15807800 0.00000000 0.00000000
3.83800000 0.27823800 -0.12183100 0.00000000 0.00000000
0.74660000 0.01544000 0.54900300 0.00000000 0.00000000
0.22480000 -0.00286400 0.57881500 1.00000000 0.00000000
4.32000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 3 0
13.55000000 0.03991900 0.00000000 0.00000000
2.91700000 0.21716900 0.00000000 0.00000000
0.79730000 0.51031900 0.00000000 0.00000000
0.21850000 0.46221400 1.00000000 0.00000000
10.23900000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
0.81700000 1.00000000
a 8
$ OXYGEN (9s,4p,1d) -> [3s,2p,1d]
$ OXYGEN Tight (1s,1p)
$ S-TYPE FUNCTIONS
10 4 0
11720.00000 0.00071000 -0.00016000 0.00000000 0.00000000
1759.00000000 0.00547000 -0.00126300 0.00000000 0.00000000
400.80000000 0.02783700 -0.00626700 0.00000000 0.00000000
113.70000000 0.10480000 -0.02571600 0.00000000 0.00000000
37.03000000 0.28306200 -0.07092400 0.00000000 0.00000000
13.27000000 0.44871900 -0.16541100 0.00000000 0.00000000
5.02500000 0.27095200 -0.11695500 0.00000000 0.00000000
1.01300000 0.01545800 0.55736800 0.00000000 0.00000000
0.30230000 -0.00258500 0.57275900 1.00000000 0.00000000
5.45900000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 3 0
17.70000000 0.04301800 0.00000000 0.00000000
3.85400000 0.22891300 0.00000000 0.00000000
1.04600000 0.50872800 0.00000000 0.00000000
0.27530000 0.46053100 1.00000000 0.00000000
13.32000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.18500000 1.00000000
a 9
$ FLUORINE (9s,4p,1d) -> [3s,2p,1d]
$ FLUORINE Tight (1s,1p)
$ S-TYPE FUNCTIONS
10 4 0
14710.00000 0.00072100 -0.00016500 0.00000000 0.00000000
2207.00000000 0.00555300 -0.00130800 0.00000000 0.00000000
502.80000000 0.02826700 -0.00649500 0.00000000 0.00000000
142.60000000 0.10644400 -0.02669100 0.00000000 0.00000000
46.47000000 0.28681400 -0.07369000 0.00000000 0.00000000
16.70000000 0.44864100 -0.17077600 0.00000000 0.00000000
6.35600000 0.26476100 -0.11232700 0.00000000 0.00000000
1.31600000 0.01533300 0.56281400 0.00000000 0.00000000
0.38970000 -0.00233200 0.56877800 1.00000000 0.00000000
6.72400000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 3 0
22.67000000 0.04487800 0.00000000 0.00000000
4.97700000 0.23571800 0.00000000 0.00000000
1.34700000 0.50852100 0.00000000 0.00000000
0.34710000 0.45812000 1.00000000 0.00000000
16.80300000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
1.64000000 1.00000000
a 10
$ NEON (9s,4p,1d) -> [3s,2p,1d]
$ NEON Tight (1s,1p)
$ S-TYPE FUNCTIONS
10 4 0
17880.00000 0.00073800 -0.00017200 0.00000000 0.00000000
2683.00000000 0.00567700 -0.00135700 0.00000000 0.00000000
611.50000000 0.02888300 -0.00673700 0.00000000 0.00000000
173.50000000 0.10854000 -0.02766300 0.00000000 0.00000000
56.64000000 0.29090700 -0.07620800 0.00000000 0.00000000
20.42000000 0.44832400 -0.17522700 0.00000000 0.00000000
7.81000000 0.25802600 -0.10703800 0.00000000 0.00000000
1.65300000 0.01506300 0.56705000 0.00000000 0.00000000
0.48690000 -0.00210000 0.56521600 1.00000000 0.00000000
8.11600000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 3 0
28.39000000 0.04608700 0.00000000 0.00000000
6.27000000 0.24018100 0.00000000 0.00000000
1.69500000 0.50874400 0.00000000 0.00000000
0.43170000 0.45566000 1.00000000 0.00000000
20.65800000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
1 1 0
2.20200000 1.00000000
a 13
$ ALUMINUM (12s,8p,1d) -> [4s,3p,1d]
$ ALUMINUM Tight (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
64150.00000 0.00029025 -0.00007580 0.00001751 0.00000000 0.00000000
9617.00000000 0.00225064 -0.00058179 0.00013421 0.00000000 0.00000000
2189.00000000 0.01164590 -0.00308113 0.00071244 0.00000000 0.00000000
620.50000000 0.04673770 -0.01231120 0.00284330 0.00000000 0.00000000
202.70000000 0.14629900 -0.04197810 0.00976842 0.00000000 0.00000000
73.15000000 0.33028300 -0.10337100 0.02418500 0.00000000 0.00000000
28.55000000 0.41586100 -0.19630800 0.04749930 0.00000000 0.00000000
11.77000000 0.18925300 -0.08300020 0.02036210 0.00000000 0.00000000
3.30000000 0.01158890 0.54104000 -0.15878800 0.00000000 0.00000000
1.17300000 -0.00128385 0.57879600 -0.31169400 0.00000000 0.00000000
0.17520000 0.00042588 0.02881470 0.62014700 0.00000000 0.00000000
0.06473000 -0.00019928 -0.00953795 0.52094300 1.00000000 0.00000000
3.59900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
258.80000000 0.00406847 -0.00074805 0.00000000 0.00000000
60.89000000 0.03068150 -0.00545796 0.00000000 0.00000000
19.14000000 0.12914900 -0.02453710 0.00000000 0.00000000
6.88100000 0.32083100 -0.05821380 0.00000000 0.00000000
2.57400000 0.45381500 -0.09837560 0.00000000 0.00000000
0.95720000 0.27506600 -0.02600640 0.00000000 0.00000000
0.20990000 0.01908070 0.46402000 0.00000000 0.00000000
0.05986000 -0.00312848 0.64887000 1.00000000 0.00000000
0.92800000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
2 2 0
0.18900000 1.00000000 0.00000000
1.79200000 0.00000000 1.00000000
a 14
$ SILICON (12s,8p,1d) -> [4s,3p,1d]
$ SILICON Tight (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
78860.00000 0.00027044 -0.00007232 0.00001851 0.00000000 0.00000000
11820.00000 0.00209717 -0.00055512 0.00014224 0.00000000 0.00000000
2692.00000000 0.01085060 -0.00293805 0.00075219 0.00000000 0.00000000
763.40000000 0.04367540 -0.01176870 0.00302279 0.00000000 0.00000000
249.60000000 0.13765300 -0.04029070 0.01036770 0.00000000 0.00000000
90.28000000 0.31664400 -0.10060900 0.02625630 0.00000000 0.00000000
35.29000000 0.41858100 -0.19652800 0.05239890 0.00000000 0.00000000
14.51000000 0.21021200 -0.10238200 0.02909590 0.00000000 0.00000000
4.05300000 0.01449520 0.52719000 -0.17800300 0.00000000 0.00000000
1.48200000 -0.00203590 0.59325100 -0.34687400 0.00000000 0.00000000
0.25170000 0.00062419 0.03326520 0.62302000 0.00000000 0.00000000
0.09243000 -0.00028287 -0.00973662 0.53771200 1.00000000 0.00000000
4.49900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
315.90000000 0.00392656 -0.00085830 0.00000000 0.00000000
74.42000000 0.02988110 -0.00630328 0.00000000 0.00000000
23.48000000 0.12721200 -0.02882550 0.00000000 0.00000000
8.48800000 0.32094300 -0.06945600 0.00000000 0.00000000
3.21700000 0.45542900 -0.11949300 0.00000000 0.00000000
1.22900000 0.26856300 -0.01995810 0.00000000 0.00000000
0.29640000 0.01883360 0.51026800 0.00000000 0.00000000
0.08768000 -0.00262431 0.60038200 1.00000000 0.00000000
1.38800000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
2 2 0
0.27500000 1.00000000 0.00000000
2.27700000 0.00000000 1.00000000
a 15
$ PHOSPHORUS (12s,8p,1d) -> [4s,3p,1d]
$ PHOSPHORUS Tight (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
94840.00000 0.00025551 -0.00006969 0.00001912 0.00000000 0.00000000
14220.00000 0.00198193 -0.00053527 0.00014722 0.00000000 0.00000000
3236.00000000 0.01027600 -0.00283709 0.00077791 0.00000000 0.00000000
917.10000000 0.04148230 -0.01139830 0.00314546 0.00000000 0.00000000
299.50000000 0.13198400 -0.03929290 0.01082000 0.00000000 0.00000000
108.10000000 0.30866200 -0.09963640 0.02799570 0.00000000 0.00000000
42.18000000 0.42064700 -0.19798300 0.05639780 0.00000000 0.00000000
17.28000000 0.22287800 -0.11486000 0.03581900 0.00000000 0.00000000
4.85800000 0.01640350 0.51859500 -0.19338700 0.00000000 0.00000000
1.81800000 -0.00254255 0.60184700 -0.37209700 0.00000000 0.00000000
0.33720000 0.00074805 0.03686120 0.62424600 0.00000000 0.00000000
0.12320000 -0.00033096 -0.00970759 0.55172100 1.00000000 0.00000000
5.47400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
370.50000000 0.00395005 -0.00095983 0.00000000 0.00000000
87.33000000 0.03024920 -0.00711177 0.00000000 0.00000000
27.59000000 0.12955400 -0.03271220 0.00000000 0.00000000
10.00000000 0.32759400 -0.07957840 0.00000000 0.00000000
3.82500000 0.45699200 -0.13501600 0.00000000 0.00000000
1.49400000 0.25308600 -0.00910585 0.00000000 0.00000000
0.39210000 0.01687980 0.53780200 0.00000000 0.00000000
0.11860000 -0.00207093 0.56906600 1.00000000 0.00000000
1.93900000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
2 2 0
0.37300000 1.00000000 0.00000000
2.76000000 0.00000000 1.00000000
a 16
$ SULFUR (12s,8p,1d) -> [4s,3p,1d]
$ SULFUR Tight (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
110800.00000 0.00024764 -0.00006870 0.00001991 0.00000000 0.00000000
16610.00000 0.00192026 -0.00052768 0.00015348 0.00000000 0.00000000
3781.00000000 0.00996192 -0.00279671 0.00080950 0.00000000 0.00000000
1071.00000000 0.04029750 -0.01126510 0.00328974 0.00000000 0.00000000
349.80000000 0.12860400 -0.03888340 0.01129670 0.00000000 0.00000000
126.30000000 0.30348000 -0.09950250 0.02963850 0.00000000 0.00000000
49.26000000 0.42143200 -0.19974000 0.05998510 0.00000000 0.00000000
20.16000000 0.23078100 -0.12336000 0.04132480 0.00000000 0.00000000
5.72000000 0.01789710 0.51319400 -0.20747400 0.00000000 0.00000000
2.18200000 -0.00297516 0.60712000 -0.39288900 0.00000000 0.00000000
0.43270000 0.00084952 0.03967530 0.63284000 0.00000000 0.00000000
0.15700000 -0.00036794 -0.00946864 0.55692400 1.00000000 0.00000000
6.50100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
399.70000000 0.00447541 -0.00116251 0.00000000 0.00000000
94.19000000 0.03417080 -0.00865664 0.00000000 0.00000000
29.75000000 0.14425000 -0.03908860 0.00000000 0.00000000
10.77000000 0.35392800 -0.09346250 0.00000000 0.00000000
4.11900000 0.45908500 -0.14799400 0.00000000 0.00000000
1.62500000 0.20638300 0.03019040 0.00000000 0.00000000
0.47260000 0.01021410 0.56157300 0.00000000 0.00000000
0.14070000 -0.00006031 0.53477600 1.00000000 0.00000000
2.50300000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
2 2 0
0.47900000 1.00000000 0.00000000
3.21100000 0.00000000 1.00000000
a 17
$ CHLORINE (12s,8p,1d) -> [4s,3p,1d]
$ CHLORINE Tight (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
127900.00000 0.00024115 -0.00006789 0.00002050 0.00000000 0.00000000
19170.00000 0.00187095 -0.00052184 0.00015830 0.00000000 0.00000000
4363.00000000 0.00970827 -0.00276513 0.00083364 0.00000000 0.00000000
1236.00000000 0.03931530 -0.01115370 0.00339880 0.00000000 0.00000000
403.60000000 0.12593200 -0.03859190 0.01167380 0.00000000 0.00000000
145.70000000 0.29934100 -0.09948480 0.03096220 0.00000000 0.00000000
56.81000000 0.42188600 -0.20139200 0.06295330 0.00000000 0.00000000
23.23000000 0.23720100 -0.13031300 0.04602570 0.00000000 0.00000000
6.64400000 0.01915310 0.50944300 -0.21931200 0.00000000 0.00000000
2.57500000 -0.00334792 0.61072500 -0.40877300 0.00000000 0.00000000
0.53710000 0.00092988 0.04215490 0.63846500 0.00000000 0.00000000
0.19380000 -0.00039638 -0.00923427 0.56236200 1.00000000 0.00000000
7.59100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
417.60000000 0.00525982 -0.00143570 0.00000000 0.00000000
98.33000000 0.03983320 -0.01077960 0.00000000 0.00000000
31.04000000 0.16465500 -0.04700750 0.00000000 0.00000000
11.19000000 0.38732200 -0.11103000 0.00000000 0.00000000
4.24900000 0.45707200 -0.15327500 0.00000000 0.00000000
1.62400000 0.15163600 0.08946090 0.00000000 0.00000000
0.53220000 0.00181615 0.57944400 0.00000000 0.00000000
0.16200000 0.00188296 0.48327200 1.00000000 0.00000000
3.09200000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
2 2 0
0.60000000 1.00000000 0.00000000
3.70100000 0.00000000 1.00000000
a 18
$ ARGON (12s,8p,1d) -> [4s,3p,1d]
$ ARGON Tight (1s,1p,1d)
$ S-TYPE FUNCTIONS
13 5 0
145700.00000 0.00023670 -0.00006749 0.00002105 0.00000000 0.00000000
21840.00000 0.00183523 -0.00051852 0.00016257 0.00000000 0.00000000
4972.00000000 0.00952860 -0.00274825 0.00085546 0.00000000 0.00000000
1408.00000000 0.03862830 -0.01110070 0.00349745 0.00000000 0.00000000
459.70000000 0.12408100 -0.03848200 0.01201560 0.00000000 0.00000000
165.90000000 0.29647100 -0.09975990 0.03213680 0.00000000 0.00000000
64.69000000 0.42206800 -0.20308800 0.06552790 0.00000000 0.00000000
26.44000000 0.24171100 -0.13560800 0.04993700 0.00000000 0.00000000
7.62800000 0.02005090 0.50719500 -0.22976900 0.00000000 0.00000000
2.99600000 -0.00361000 0.61289800 -0.42100600 0.00000000 0.00000000
0.65040000 0.00097561 0.04429680 0.64233100 0.00000000 0.00000000
0.23370000 -0.00041132 -0.00899278 0.56754000 1.00000000 0.00000000
8.74200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
9 4 0
453.70000000 0.00570555 -0.00160655 0.00000000 0.00000000
106.80000000 0.04304600 -0.01217140 0.00000000 0.00000000
33.73000000 0.17659100 -0.05207890 0.00000000 0.00000000
12.13000000 0.40686300 -0.12373700 0.00000000 0.00000000
4.59400000 0.45254900 -0.15161900 0.00000000 0.00000000
1.67800000 0.12280100 0.14242500 0.00000000 0.00000000
0.59090000 -0.00445996 0.58450100 0.00000000 0.00000000
0.18520000 0.00205225 0.43754000 1.00000000 0.00000000
3.71100000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
2 2 0
0.73800000 1.00000000 0.00000000
4.25100000 0.00000000 1.00000000
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