/usr/share/doc/psi4/html/energy.html is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 | <!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
<title>Energy — Psi4 [] Docs</title>
<link rel="stylesheet" href="_static/psi4.css" type="text/css" />
<link rel="stylesheet" href="_static/pygments.css" type="text/css" />
<link rel="stylesheet" href="./" type="text/css" />
<script type="text/javascript">
var DOCUMENTATION_OPTIONS = {
URL_ROOT: './',
VERSION: '',
COLLAPSE_INDEX: false,
FILE_SUFFIX: '.html',
HAS_SOURCE: true
};
</script>
<script type="text/javascript" src="_static/jquery.js"></script>
<script type="text/javascript" src="_static/underscore.js"></script>
<script type="text/javascript" src="_static/doctools.js"></script>
<script type="text/javascript" src="_static/jquery.cookie.js"></script>
<script type="text/javascript" src="_static/toggle_sections.js"></script>
<script type="text/javascript" src="_static/toggle_sidebar.js"></script>
<script type="text/javascript" src="_static/toggle_codeprompt.js"></script>
<link rel="shortcut icon" href="_static/favicon-psi4.ico"/>
<link rel="top" title="Psi4 [] Docs" href="index.html" />
<link rel="up" title="Psithon Functions: Invoking a Calculation" href="psithonfunc.html" />
<link rel="next" title="Property" href="prop.html" />
<link rel="prev" title="Notes on Options" href="notes_py.html" />
</head>
<body role="document">
<div class="relbar-top">
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="genindex.html" title="General Index"
accesskey="I">index</a></li>
<li class="right" >
<a href="py-modindex.html" title="Python Module Index"
>modules</a> </li>
<li class="right" >
<a href="contents.html" title="Table Of Contents"
accesskey="C">toc</a> </li>
<li class="right" >
<a href="prop.html" title="Property"
accesskey="N">next</a> </li>
<li class="right" >
<a href="notes_py.html" title="Notes on Options"
accesskey="P">previous</a> </li>
<li><a href="index.html">Psi4 []</a> » </li>
<li class="nav-item nav-item-1"><a href="psithonfunc.html" accesskey="U">Psithon Functions: Invoking a Calculation</a> »</li>
</ul>
</div>
</div>
<div class="document">
<div class="documentwrapper">
<div class="bodywrapper">
<div class="body" role="main">
<a class="reference internal image-reference" href="_images/psi4banner.png"><img alt="Psi4 Project Logo" src="_images/psi4banner.png" style="width: 100%;" /></a>
<div class="section" id="energy">
<span id="sec-energy"></span><span id="index-0"></span><h1>Energy<a class="headerlink" href="#energy" title="Permalink to this headline">¶</a></h1>
<dl class="function">
<dt id="driver.energy">
<code class="descname">energy</code><span class="sig-paren">(</span><em>name</em><span class="optional">[</span>, <em>bypass_scf</em>, <em>molecule</em><span class="optional">]</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/driver.html#energy"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#driver.energy" title="Permalink to this definition">¶</a></dt>
<dd><p>Function to compute the single-point electronic energy.</p>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Returns:</th><td class="field-body">(<em>float</em>) Total electronic energy in Hartrees. SAPT returns interaction energy.</td>
</tr>
<tr class="field-even field"><th class="field-name">PSI variables:</th><td class="field-body"></td>
</tr>
</tbody>
</table>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="glossary_psivariables.html#psivar-CURRENTENERGY"><code class="xref std std-psivar docutils literal"><span class="pre">CURRENT</span> <span class="pre">ENERGY</span></code></a></li>
<li><a class="reference internal" href="glossary_psivariables.html#psivar-CURRENTREFERENCEENERGY"><code class="xref std std-psivar docutils literal"><span class="pre">CURRENT</span> <span class="pre">REFERENCE</span> <span class="pre">ENERGY</span></code></a></li>
<li><a class="reference internal" href="glossary_psivariables.html#psivar-CURRENTCORRELATIONENERGY"><code class="xref std std-psivar docutils literal"><span class="pre">CURRENT</span> <span class="pre">CORRELATION</span> <span class="pre">ENERGY</span></code></a></li>
</ul>
</td></tr></table>
<table border="1" class="docutils" id="table-energy-dft">
<colgroup>
<col width="17%" />
<col width="83%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">name</th>
<th class="head">calls method DFT <a class="reference internal" href="dft.html#sec-dft"><span>[manual]</span></a></th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>b2plyp</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>b2plyp-d</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>b2plyp-d3</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>b2plyp-d3bj</td>
<td>B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>b3lyp</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>b3lyp-chg</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-even"><td>b3lyp-d</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>b3lyp-d1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>b3lyp-d3</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>b3lyp-d3bj</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>b3_x</td>
<td>Becke88 GGA Exchange (B3LYP weighting)</td>
</tr>
<tr class="row-odd"><td>b88_x</td>
<td>Becke88 GGA Exchange</td>
</tr>
<tr class="row-even"><td>b97-0</td>
<td>B97-0 Hybrid-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>b97-1</td>
<td>B97-1 Hybrid-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>b97-2</td>
<td>B97-2 Hybrid-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>b97-d</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>b97-d3</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>b97-d3bj</td>
<td>B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>blyp</td>
<td>BLYP GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>blyp-d</td>
<td>BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>blyp-d1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>blyp-d3</td>
<td>BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>blyp-d3bj</td>
<td>BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>bp86</td>
<td>BP86 GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>bp86-d</td>
<td>BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>bp86-d1</td>
<td>B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>bp86-d3</td>
<td>BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>bp86-d3bj</td>
<td>BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>ft97</td>
<td>FT97 GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>ft97b_x</td>
<td>Filitov and Theil 1997 Exchange</td>
</tr>
<tr class="row-even"><td>ft97_c</td>
<td>FT97 Correlation (Involves Ei functions)</td>
</tr>
<tr class="row-odd"><td>hcth</td>
<td>HCTH Pure-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>hcth120</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>hcth120-d3</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>hcth120-d3bj</td>
<td>HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>hcth147</td>
<td>HCTH147 Pure-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>hcth407</td>
<td>HCTH407 Pure-GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>hf+d</td>
<td>w/ Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>lyp_c</td>
<td>LYP Correlation</td>
</tr>
<tr class="row-odd"><td>m05</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
</tr>
<tr class="row-even"><td>m05-2x</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional</td>
</tr>
<tr class="row-odd"><td>m05-2x-d3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>m05-d3</td>
<td>Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>p86_c</td>
<td>P86 Correlation (PZ81 LSDA + P86 GGA)</td>
</tr>
<tr class="row-even"><td>pbe</td>
<td>PBE GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>pbe-d</td>
<td>PBE GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>pbe-d1</td>
<td>PBE GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>pbe-d3</td>
<td>PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>pbe-d3bj</td>
<td>PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>pbe0</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>pbe0-2</td>
<td>PBE0-2 Double Hydrid Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>pbe0-d</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction</td>
</tr>
<tr class="row-even"><td>pbe0-d3</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>pbe0-d3bj</td>
<td>PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction</td>
</tr>
<tr class="row-even"><td>pbea_c</td>
<td>New Implementation of PBEC in wPBEc-sr.</td>
</tr>
<tr class="row-odd"><td>pbesol_x</td>
<td>PBEsol GGA Exchange Hole (Parameter Free)</td>
</tr>
<tr class="row-even"><td>pbe_c</td>
<td>PBE Correlation</td>
</tr>
<tr class="row-odd"><td>pbe_x</td>
<td>PBE GGA Exchange Hole (Parameter Free)</td>
</tr>
<tr class="row-even"><td>pw91</td>
<td>PW91 GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-odd"><td>pw91_c</td>
<td>PW91 Correlation</td>
</tr>
<tr class="row-even"><td>pw91_x</td>
<td>PW91 Parameterized GGA Exchange</td>
</tr>
<tr class="row-odd"><td>pw92a_c</td>
<td>New Implementation of PW92C in wPBEc-sr.</td>
</tr>
<tr class="row-even"><td>pw92_c</td>
<td> </td>
</tr>
<tr class="row-odd"><td>pz81_c</td>
<td>PZ81 Correlation</td>
</tr>
<tr class="row-even"><td>rpbe_x</td>
<td>RPBE GGA Exchange Hole (Parameter Free)</td>
</tr>
<tr class="row-odd"><td>sogga</td>
<td>Second Order GGA Exchange-Correlation Functional</td>
</tr>
<tr class="row-even"><td>sogga_x</td>
<td>Second Order GGA Exchange Hole (Parameter Free)</td>
</tr>
<tr class="row-odd"><td>svwn</td>
<td>SVWN3 (RPA) LSDA Functional</td>
</tr>
<tr class="row-even"><td>s_x</td>
<td>Slater LSDA Exchange</td>
</tr>
<tr class="row-odd"><td>vwn3rpa_c</td>
<td>VWN3 (RPA) LSDA Correlation</td>
</tr>
<tr class="row-even"><td>vwn3_c</td>
<td>VWN3 LSDA Correlation</td>
</tr>
<tr class="row-odd"><td>vwn5rpa_c</td>
<td>VWN5 (RPA) LSDA Correlation</td>
</tr>
<tr class="row-even"><td>vwn5_c</td>
<td>VWN5 LSDA Correlation</td>
</tr>
<tr class="row-odd"><td>dldf</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional</td>
</tr>
<tr class="row-even"><td>dldf+d</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-odd"><td>dldf+d09</td>
<td>Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction</td>
</tr>
<tr class="row-even"><td>wb88_x</td>
<td>B88 Short-Range GGA Exchange (HJS Model)</td>
</tr>
<tr class="row-odd"><td>wb97</td>
<td>Parameterized LRC B97 GGA XC Functional</td>
</tr>
<tr class="row-even"><td>wb97x</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional</td>
</tr>
<tr class="row-odd"><td>wb97x-d</td>
<td>Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion w/ Chai and Head-Gordon Dispersion Correction</td>
</tr>
<tr class="row-even"><td>wblyp</td>
<td>BLYP SR-XC Functional (HJS Model)</td>
</tr>
<tr class="row-odd"><td>wpbe</td>
<td>PBE SR-XC Functional (HJS Model)</td>
</tr>
<tr class="row-even"><td>wpbe0</td>
<td>PBE0 SR-XC Functional (HJS Model)</td>
</tr>
<tr class="row-odd"><td>wpbe2</td>
<td>Double-Hybrid PBE LRC Functional</td>
</tr>
<tr class="row-even"><td>wpbe_c</td>
<td>Short-Range PBE Correlation Functional</td>
</tr>
<tr class="row-odd"><td>wpbe_x</td>
<td>PBE Short-Range GGA Exchange (HJS Model)</td>
</tr>
<tr class="row-even"><td>wpbesol</td>
<td>PBEsol SR-XC Functional (HJS Model)</td>
</tr>
<tr class="row-odd"><td>wpbesol0</td>
<td>PBEsol0 SR-XC Functional (HJS Model)</td>
</tr>
<tr class="row-even"><td>wpbesol_x</td>
<td>PBEsol Short-Range GGA Exchange (HJS Model)</td>
</tr>
<tr class="row-odd"><td>wpw92_c</td>
<td>Short-Range PW92 Correlation Functional</td>
</tr>
<tr class="row-even"><td>wsvwn</td>
<td>LSDA SR-XC Functional</td>
</tr>
<tr class="row-odd"><td>ws_x</td>
<td>Slater Short-Range LSDA Exchange</td>
</tr>
</tbody>
</table>
<blockquote id="table-energy-mrcc">
<div><table border="1" class="docutils">
<colgroup>
<col width="22%" />
<col width="78%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">name</th>
<th class="head">calls method in Kallay’s MRCC program <a class="reference internal" href="mrcc.html#sec-mrcc"><span>[manual]</span></a></th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>mrccsd</td>
<td>CC through doubles</td>
</tr>
<tr class="row-odd"><td>mrccsdt</td>
<td>CC through triples</td>
</tr>
<tr class="row-even"><td>mrccsdtq</td>
<td>CC through quadruples</td>
</tr>
<tr class="row-odd"><td>mrccsdtqp</td>
<td>CC through quintuples</td>
</tr>
<tr class="row-even"><td>mrccsdtqph</td>
<td>CC through sextuples</td>
</tr>
<tr class="row-odd"><td>mrccsd(t)</td>
<td>CC through doubles with perturbative triples</td>
</tr>
<tr class="row-even"><td>mrccsdt(q)</td>
<td>CC through triples with perturbative quadruples</td>
</tr>
<tr class="row-odd"><td>mrccsdtq(p)</td>
<td>CC through quadruples with pertubative quintuples</td>
</tr>
<tr class="row-even"><td>mrccsdtqp(h)</td>
<td>CC through quintuples with pertubative sextuples</td>
</tr>
<tr class="row-odd"><td>mrccsd(t)_l</td>
<td> </td>
</tr>
<tr class="row-even"><td>mrccsdt(q)_l</td>
<td> </td>
</tr>
<tr class="row-odd"><td>mrccsdtq(p)_l</td>
<td> </td>
</tr>
<tr class="row-even"><td>mrccsdtqp(h)_l</td>
<td> </td>
</tr>
<tr class="row-odd"><td>mrccsdt-1a</td>
<td>CC through doubles with iterative triples (cheapest terms)</td>
</tr>
<tr class="row-even"><td>mrccsdtq-1a</td>
<td>CC through triples with iterative quadruples (cheapest terms)</td>
</tr>
<tr class="row-odd"><td>mrccsdtqp-1a</td>
<td>CC through quadruples with iterative quintuples (cheapest terms)</td>
</tr>
<tr class="row-even"><td>mrccsdtqph-1a</td>
<td>CC through quintuples with iterative sextuples (cheapest terms)</td>
</tr>
<tr class="row-odd"><td>mrccsdt-1b</td>
<td>CC through doubles with iterative triples (cheaper terms)</td>
</tr>
<tr class="row-even"><td>mrccsdtq-1b</td>
<td>CC through triples with iterative quadruples (cheaper terms)</td>
</tr>
<tr class="row-odd"><td>mrccsdtqp-1b</td>
<td>CC through quadruples with iterative quintuples (cheaper terms)</td>
</tr>
<tr class="row-even"><td>mrccsdtqph-1b</td>
<td>CC through quintuples with iterative sextuples (cheaper terms)</td>
</tr>
<tr class="row-odd"><td>mrcc2</td>
<td>approximate CC through doubles</td>
</tr>
<tr class="row-even"><td>mrcc3</td>
<td>approximate CC through triples</td>
</tr>
<tr class="row-odd"><td>mrcc4</td>
<td>approximate CC through quadruples</td>
</tr>
<tr class="row-even"><td>mrcc5</td>
<td>approximate CC through quintuples</td>
</tr>
<tr class="row-odd"><td>mrcc6</td>
<td>approximate CC through sextuples</td>
</tr>
<tr class="row-even"><td>mrccsdt-3</td>
<td>CC through doubles with iterative triples (all but the most expensive terms)</td>
</tr>
<tr class="row-odd"><td>mrccsdtq-3</td>
<td>CC through triples with iterative quadruples (all but the most expensive terms)</td>
</tr>
<tr class="row-even"><td>mrccsdtqp-3</td>
<td>CC through quadruples with iterative quintuples (all but the most expensive terms)</td>
</tr>
<tr class="row-odd"><td>mrccsdtqph-3</td>
<td>CC through quintuples with iterative sextuples (all but the most expensive terms)</td>
</tr>
</tbody>
</table>
</div></blockquote>
<blockquote id="table-energy-cfour">
<div><table border="1" class="docutils">
<colgroup>
<col width="22%" />
<col width="78%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">name</th>
<th class="head">calls method in Stanton and Gauss’s CFOUR program <a class="reference internal" href="cfour.html#sec-cfour"><span>[manual]</span></a></th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>c4-scf</td>
<td>Hartree–Fock (HF)</td>
</tr>
<tr class="row-odd"><td>c4-mp2</td>
<td>2nd-order Moller-Plesset perturbation theory (non-density-fitting) (MP2)</td>
</tr>
<tr class="row-even"><td>c4-mp3</td>
<td>3rd-order Moller-Plesset perturbation theory (MP3)</td>
</tr>
<tr class="row-odd"><td>c4-mp4(sdq)</td>
<td>4th-order MP perturbation theory (MP4) less triples</td>
</tr>
<tr class="row-even"><td>c4-mp4</td>
<td>full MP4</td>
</tr>
<tr class="row-odd"><td>c4-cc2</td>
<td>approximate coupled cluster singles and doubles (CC2)</td>
</tr>
<tr class="row-even"><td>c4-ccsd</td>
<td>coupled cluster singles and doubles (CCSD)</td>
</tr>
<tr class="row-odd"><td>c4-cc3</td>
<td>approximate CC singles, doubles, and triples (CC3)</td>
</tr>
<tr class="row-even"><td>c4-ccsd(t)</td>
<td>CCSD with perturbative triples (CCSD(T))</td>
</tr>
<tr class="row-odd"><td>c4-ccsdt</td>
<td>coupled cluster singles, doubles, and triples (CCSDT)</td>
</tr>
<tr class="row-even"><td>cfour</td>
<td><strong>expert</strong> full control over cfour program</td>
</tr>
</tbody>
</table>
</div></blockquote>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><ul class="first last simple">
<li><strong>name</strong> (<em>string</em>) – <p><code class="docutils literal"><span class="pre">'scf'</span></code> || <code class="docutils literal"><span class="pre">'df-mp2'</span></code> || <code class="docutils literal"><span class="pre">'ci5'</span></code> || etc.</p>
<p>First argument, usually unlabeled. Indicates the computational method
to be applied to the system.</p>
</li>
<li><strong>molecule</strong> (<a class="reference internal" href="notes_py.html#op-py-molecule"><span>molecule</span></a>) – <p><code class="docutils literal"><span class="pre">h2o</span></code> || etc.</p>
<p>The target molecule, if not the last molecule defined.</p>
</li>
</ul>
</td>
</tr>
</tbody>
</table>
<table class="docutils field-list" frame="void" rules="none">
<col class="field-name" />
<col class="field-body" />
<tbody valign="top">
<tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>bypass_scf</strong> (<a class="reference internal" href="notes_py.html#op-py-boolean"><span>boolean</span></a>) – <p><code class="docutils literal"><span class="pre">'on'</span></code> || <img class="math" src="_images/math/fcb47d177e58f83257e03078e39b830ee90caec8.png" alt="\Rightarrow" style="vertical-align: -1px"/> <code class="docutils literal"><span class="pre">'off'</span></code> <img class="math" src="_images/math/589f0defd3f7d56ed5fb2872215af7ebba9db67a.png" alt="\Leftarrow" style="vertical-align: -1px"/></p>
<p>Indicates whether, for <em>name</em> values built atop of scf calculations,
the scf step is skipped. Suitable when special steps are taken to get
the scf to converge in an explicit preceeding scf step.</p>
</td>
</tr>
<tr class="field-even field"><th class="field-name">Examples:</th><td class="field-body"></td>
</tr>
</tbody>
</table>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="c"># [1] Coupled-cluster singles and doubles calculation with psi code</span>
<span class="gp">>>> </span><span class="n">energy</span><span class="p">(</span><span class="s">'ccsd'</span><span class="p">)</span>
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="c"># [2] Charge-transfer SAPT calculation with scf projection from small into</span>
<span class="gp">>>> </span><span class="c"># requested basis, with specified projection fitting basis</span>
<span class="gp">>>> </span><span class="nb">set</span> <span class="n">basis_guess</span> <span class="n">true</span>
<span class="gp">>>> </span><span class="nb">set</span> <span class="n">df_basis_guess</span> <span class="n">jun</span><span class="o">-</span><span class="n">cc</span><span class="o">-</span><span class="n">pVDZ</span><span class="o">-</span><span class="n">JKFIT</span>
<span class="gp">>>> </span><span class="n">energy</span><span class="p">(</span><span class="s">'sapt0-ct'</span><span class="p">)</span>
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="c"># [3] Arbitrary-order MPn calculation</span>
<span class="gp">>>> </span><span class="n">energy</span><span class="p">(</span><span class="s">'mp4'</span><span class="p">)</span>
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="c"># [4] Converge scf as singlet, then run detci as triplet upon singlet reference</span>
<span class="gp">>>> </span><span class="c"># Note that the integral transformation is not done automatically when detci is run in a separate step.</span>
<span class="gp">>>> </span><span class="n">molecule</span> <span class="n">H2</span> <span class="p">{</span>\<span class="n">n0</span> <span class="mi">1</span>\<span class="n">nH</span>\<span class="n">nH</span> <span class="mi">1</span> <span class="mf">0.74</span>\<span class="n">n</span><span class="p">}</span>
<span class="gp">>>> </span><span class="nb">set</span> <span class="k">global</span> <span class="n">basis</span> <span class="n">cc</span><span class="o">-</span><span class="n">pVDZ</span>
<span class="gp">>>> </span><span class="nb">set</span> <span class="k">global</span> <span class="n">reference</span> <span class="n">rohf</span>
<span class="gp">>>> </span><span class="n">energy</span><span class="p">(</span><span class="s">'scf'</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">H2</span><span class="o">.</span><span class="n">set_multiplicity</span><span class="p">(</span><span class="mi">3</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">psi4</span><span class="o">.</span><span class="n">MintsHelper</span><span class="p">()</span><span class="o">.</span><span class="n">integrals</span><span class="p">()</span>
<span class="gp">>>> </span><span class="n">energy</span><span class="p">(</span><span class="s">'detci'</span><span class="p">,</span> <span class="n">bypass_scf</span><span class="o">=</span><span class="bp">True</span><span class="p">)</span>
</pre></div>
</div>
<div class="highlight-python"><div class="highlight"><pre><span class="gp">>>> </span><span class="c"># [5] Run two CI calculations, keeping the integrals generated in the first one.</span>
<span class="gp">>>> </span><span class="n">molecule</span> <span class="n">ne</span> <span class="p">{</span>\\<span class="n">nNe</span>\\<span class="n">n</span><span class="p">}</span>
<span class="gp">>>> </span><span class="nb">set</span> <span class="nb">globals</span> <span class="n">basis</span> <span class="n">cc</span><span class="o">-</span><span class="n">pVDZ</span>
<span class="gp">>>> </span><span class="nb">set</span> <span class="n">transqt2</span> <span class="n">delete_tei</span> <span class="n">false</span>
<span class="gp">>>> </span><span class="n">energy</span><span class="p">(</span><span class="s">'cisd'</span><span class="p">)</span>
<span class="gp">>>> </span><span class="n">energy</span><span class="p">(</span><span class="s">'fci'</span><span class="p">,</span> <span class="n">bypass_scf</span><span class="o">=</span><span class="s">'True'</span><span class="p">)</span>
</pre></div>
</div>
</dd></dl>
<style type="text/css"><!--
.green {color: red;}
.sc {font-variant: small-caps;}
--></style></div>
</div>
</div>
</div>
<div class="sphinxsidebar" role="navigation" aria-label="main navigation">
<div class="sphinxsidebarwrapper">
<h4>Previous topic</h4>
<p class="topless"><a href="notes_py.html"
title="previous chapter">Notes on Options</a></p>
<h4>Next topic</h4>
<p class="topless"><a href="prop.html"
title="next chapter">Property</a></p>
<div role="note" aria-label="source link">
<h3>This Page</h3>
<ul class="this-page-menu">
<li><a href="_sources/energy.txt"
rel="nofollow">Show Source</a></li>
</ul>
</div>
<div id="searchbox" style="display: none" role="search">
<h3>Quick search</h3>
<form class="search" action="search.html" method="get">
<input type="text" name="q" />
<input type="submit" value="Go" />
<input type="hidden" name="check_keywords" value="yes" />
<input type="hidden" name="area" value="default" />
</form>
<p class="searchtip" style="font-size: 90%">
Enter search terms or a module, class or function name.
</p>
</div>
<script type="text/javascript">$('#searchbox').show(0);</script>
</div>
</div>
<div class="clearer"></div>
</div>
<div class="relbar-bottom">
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="genindex.html" title="General Index"
>index</a></li>
<li class="right" >
<a href="py-modindex.html" title="Python Module Index"
>modules</a> </li>
<li class="right" >
<a href="contents.html" title="Table Of Contents"
>toc</a> </li>
<li class="right" >
<a href="prop.html" title="Property"
>next</a> </li>
<li class="right" >
<a href="notes_py.html" title="Notes on Options"
>previous</a> </li>
<li><a href="index.html">Psi4 []</a> » </li>
<li class="nav-item nav-item-1"><a href="psithonfunc.html" >Psithon Functions: Invoking a Calculation</a> »</li>
</ul>
</div>
</div>
<div class="footer" role="contentinfo">
© Copyright 2015, The Psi4 Project.
Last updated on Tuesday, 12 January 2016 03:10PM.
Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.3.3.
</div>
<!-- cloud_sptheme 1.3 -->
</body>
</html>
|