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
|
<!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="X-UA-Compatible" content="IE=Edge" />
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
<title>Multireference second-order perturbation theory (CASPT2) — BAGEL Manual</title>
<link rel="stylesheet" href="../_static/override.css" type="text/css" />
<link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
<script type="text/javascript" id="documentation_options" data-url_root="../" src="../_static/documentation_options.js"></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="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.1/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
<link rel="search" title="Search" href="../search.html" />
<link rel="next" title="Multireference configuration interaction (MRCI)" href="mrci.html" />
<link rel="prev" title="SMITH3-generated code" href="smith.html" />
</head><body>
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="mrci.html" title="Multireference configuration interaction (MRCI)"
accesskey="N">next</a></li>
<li class="right" >
<a href="smith.html" title="SMITH3-generated code"
accesskey="P">previous</a> |</li>
<li class="nav-item nav-item-0"><a href="../index.html">BAGEL Manual</a> »</li>
<li class="nav-item nav-item-1"><a href="../user-manual.html" ><strong>BAGEL user manual</strong></a> »</li>
<li class="nav-item nav-item-2"><a href="smith.html" accesskey="U">SMITH3-generated code</a> »</li>
</ul>
</div>
<div class="document">
<div class="documentwrapper">
<div class="bodywrapper">
<div class="body" role="main">
<div class="section" id="multireference-second-order-perturbation-theory-caspt2">
<span id="caspt2"></span><h1>Multireference second-order perturbation theory (CASPT2)<a class="headerlink" href="#multireference-second-order-perturbation-theory-caspt2" title="Permalink to this headline">¶</a></h1>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
<p>CASPT2 is the second-order perturbation theory based on the multiconfiguration self-consistent field theory.
Fully internally contracted single-state version (SS-CASPT2), multi-state version (MS-CASPT2) and its extended variant (XMS-CASPT2) are available.
CASPT2 in BAGEL is implemented with the automatic code generator SMITH3,
and the SMITH information for XMS-CASPT2 should be passed in a separate array in the input.</p>
<p>Title: <code class="docutils literal notranslate"><span class="pre">smith</span></code></p>
</div>
<div class="section" id="prerequisites">
<h2>Prerequisites<a class="headerlink" href="#prerequisites" title="Permalink to this headline">¶</a></h2>
<p>A reference wavefunction generated by a <a class="reference internal" href="../scf/hf.html#hf"><span class="std std-ref">HF</span></a> or <a class="reference internal" href="../multi/casscf.html#casscf"><span class="std std-ref">CASSCF</span></a> calculation.</p>
</div>
<div class="section" id="keywords">
<h2>Keywords<a class="headerlink" href="#keywords" title="Permalink to this headline">¶</a></h2>
<div class="section" id="casscf-keywords">
<h3>CASSCF keywords<a class="headerlink" href="#casscf-keywords" title="Permalink to this headline">¶</a></h3>
<p>See <a class="reference internal" href="../multi/casscf.html#casscf"><span class="std std-ref">Complete active space self-consistent field (CASSCF)</span></a>.</p>
</div>
<div class="section" id="smith-keywords">
<h3>SMITH keywords<a class="headerlink" href="#smith-keywords" title="Permalink to this headline">¶</a></h3>
<p>The default values are recommended unless mentioned otherwise.</p>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">method</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Do multistate CASPT2.</div>
<div class="line"><strong>Datatype:</strong> string</div>
<div class="line"><strong>Values:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">caspt2</span></code>: Standard CASPT2.</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">casa</span></code> : Use Dyall’s Hamiltonian</div>
</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">ms</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Do multistate CASPT2.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> true.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">xms</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Do extended multistate CASPT2.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> true.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">sssr</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Use SS-SR contraction scheme.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Values:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">true</span></code>: use SS-SR contraction scheme.</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">false</span></code>: use MS-MR contraction scheme.</div>
</div>
<div class="line"><strong>Default:</strong> true.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">shift</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Vertical shift.</div>
<div class="line"><strong>Datatype:</strong> double precision</div>
<div class="line"><strong>Default:</strong> 0.0</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">shift_imag</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Whether to use imaginary or real shift.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Values:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">true</span></code>: use imaginary shift.</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">false</span></code>: use real shift.</div>
</div>
<div class="line"><strong>Default:</strong> false.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">orthogonal_basis</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Whether to use orthogonal basis in CASPT2 iterations.</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Values:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">true</span></code>: use orthogonal basis.</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">false</span></code>: use redundant basis.</div>
</div>
<div class="line"><strong>Default:</strong> with imaginary shift, true. otherwise, false.</div>
<div class="line"><strong>Recommendation:</strong> Imaginary shift only works with true. Use of orthogonal basis makes the code slightly slower due to the additional transformations.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">thresh</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Convergence threshold.</div>
<div class="line"><strong>Datatype:</strong> double precision</div>
<div class="line"><strong>Default:</strong> For single point energy calculation, 1.0e-6. Tight convergence for gradient calculation, 1.0e-8.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">thresh_overlap</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Overlap cutoff threshold for internally contracted basis.</div>
<div class="line"><strong>Datatype:</strong> Double precision</div>
<div class="line"><strong>Default:</strong> 1.0e-9</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">frozen</span></code></p>
<div class="line-block">
<div class="line"><strong>Description</strong>: Freeze core orbitals.</div>
<div class="line"><strong>Datatype</strong>: bool</div>
<div class="line"><strong>Default</strong>: true</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">ncore</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of frozen core orbitals.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> If <code class="docutils literal notranslate"><span class="pre">frozen</span></code> is true, subvalence orbitals are frozen. If false, zero.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">nfrozenvirt</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of frozen virtual orbitals.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 0</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">block_diag_fock</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Using a block-diagonal zeroth-order Hamiltonian</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> false.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">maxiter</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Maximum number of iterations in CASPT2 calculations.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 50</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">maxtile</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Maximum number of orbitals in a single data tile used in CASPT2.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 10</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">cimaxchunk</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of elements per pass in the multipassing algorithm.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 317520001</div>
<div class="line"><strong>Recommendation:</strong> This number is adjusted for 64GB of memory per node. Decrease if necessary.</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">davidson_subspace</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Number of vectors retained in the limited-memory Davidson algorithm.</div>
<div class="line"><strong>Datatype:</strong> int</div>
<div class="line"><strong>Default:</strong> 10</div>
<div class="line"><strong>Recommendation:</strong> Reduce if an insufficient amount of memory is available (do not reduce to a value lower than 3).</div>
</div>
</div>
</div>
</div>
<div class="section" id="example">
<h2>Example<a class="headerlink" href="#example" title="Permalink to this headline">¶</a></h2>
<p>XMS-CASPT2 calculation based on the two-state CASSCF reference function, with vertical shift of 0.2 <span class="math notranslate nohighlight">\(E_h\)</span>. “SS-SR” contraction scheme is used.
The active space of (6e,6o), which comprises three <span class="math notranslate nohighlight">\(\pi\)</span> and three <span class="math notranslate nohighlight">\(\pi^*\)</span> orbitals, is used.</p>
<div class="section" id="sample-input">
<h3>Sample input<a class="headerlink" href="#sample-input" title="Permalink to this headline">¶</a></h3>
<div class="highlight-javascript notranslate"><div class="highlight"><pre><span></span><span class="p">{</span> <span class="s2">"bagel"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"molecule"</span><span class="p">,</span>
<span class="s2">"basis"</span> <span class="o">:</span> <span class="s2">"svp"</span><span class="p">,</span>
<span class="s2">"df_basis"</span> <span class="o">:</span> <span class="s2">"svp-jkfit"</span><span class="p">,</span>
<span class="s2">"geometry"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">0.079002</span><span class="p">,</span> <span class="mf">2.543870</span><span class="p">,</span> <span class="mf">0.000000</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">2.557470</span><span class="p">,</span> <span class="mf">2.543870</span><span class="p">,</span> <span class="mf">0.000000</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">3.875630</span><span class="p">,</span> <span class="mf">4.826190</span><span class="p">,</span> <span class="mf">0.000000</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">2.557250</span><span class="p">,</span> <span class="mf">7.109950</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.002266</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">0.078588</span><span class="p">,</span> <span class="mf">7.109800</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.003171</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"C"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">1.396870</span><span class="p">,</span> <span class="mf">4.826620</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.001289</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">1.117900</span><span class="p">,</span> <span class="mf">0.744245</span><span class="p">,</span> <span class="mf">0.000850</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">3.595900</span><span class="p">,</span> <span class="mf">0.743875</span><span class="p">,</span> <span class="mf">0.002485</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">5.953730</span><span class="p">,</span> <span class="mf">4.826340</span><span class="p">,</span> <span class="mf">0.001198</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="mf">3.596980</span><span class="p">,</span> <span class="mf">8.909240</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.002377</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">1.118170</span><span class="p">,</span> <span class="mf">8.909350</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.004972</span> <span class="p">]</span> <span class="p">},</span>
<span class="p">{</span> <span class="s2">"atom"</span> <span class="o">:</span> <span class="s2">"H"</span><span class="p">,</span> <span class="s2">"xyz"</span> <span class="o">:</span> <span class="p">[</span> <span class="o">-</span><span class="mf">3.474820</span><span class="p">,</span> <span class="mf">4.826960</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.001629</span> <span class="p">]</span> <span class="p">}</span>
<span class="p">]</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"casscf"</span><span class="p">,</span>
<span class="s2">"nstate"</span> <span class="o">:</span> <span class="mi">2</span><span class="p">,</span>
<span class="s2">"nact"</span> <span class="o">:</span> <span class="mi">6</span><span class="p">,</span>
<span class="s2">"nclosed"</span> <span class="o">:</span> <span class="mi">18</span><span class="p">,</span>
<span class="s2">"active"</span> <span class="o">:</span> <span class="p">[</span><span class="mi">17</span><span class="p">,</span> <span class="mi">20</span><span class="p">,</span> <span class="mi">21</span><span class="p">,</span> <span class="mi">22</span><span class="p">,</span> <span class="mi">23</span><span class="p">,</span> <span class="mi">30</span><span class="p">]</span>
<span class="p">},</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"smith"</span><span class="p">,</span>
<span class="s2">"method"</span> <span class="o">:</span> <span class="s2">"caspt2"</span><span class="p">,</span>
<span class="s2">"ms"</span> <span class="o">:</span> <span class="kc">true</span><span class="p">,</span>
<span class="s2">"xms"</span> <span class="o">:</span> <span class="kc">true</span><span class="p">,</span>
<span class="s2">"sssr"</span> <span class="o">:</span> <span class="kc">true</span><span class="p">,</span>
<span class="s2">"shift"</span> <span class="o">:</span> <span class="mf">0.2</span>
<span class="p">}</span>
<span class="p">]}</span>
</pre></div>
</div>
<p>from which one obtains</p>
<div class="highlight-javascript notranslate"><div class="highlight"><pre><span></span> <span class="o">*</span> <span class="nx">freezing</span> <span class="mi">6</span> <span class="nx">orbitals</span>
<span class="o">*</span> <span class="nx">SS</span><span class="o">-</span><span class="nx">SR</span> <span class="nx">internal</span> <span class="nx">contraction</span> <span class="nx">is</span> <span class="nx">used</span>
<span class="o">-</span> <span class="nx">MO</span> <span class="nx">integral</span> <span class="nx">evaluation</span> <span class="mf">0.17</span>
<span class="o">++</span> <span class="nx">State</span><span class="o">-</span><span class="nx">averaged</span> <span class="nx">Fock</span> <span class="nx">matrix</span> <span class="nx">over</span> <span class="nx">basis</span> <span class="nx">states</span> <span class="o">++</span>
<span class="mi">0</span> <span class="mi">1</span>
<span class="mi">0</span> <span class="o">-</span><span class="mf">2.0342653161</span> <span class="o">-</span><span class="mf">0.0001122518</span>
<span class="mi">1</span> <span class="o">-</span><span class="mf">0.0001122518</span> <span class="o">-</span><span class="mf">1.5807049808</span>
<span class="o">*</span> <span class="nx">Extended</span> <span class="nx">multi</span><span class="o">-</span><span class="nx">state</span> <span class="nx">CASPT2</span> <span class="p">(</span><span class="nx">XMS</span><span class="o">-</span><span class="nx">CASPT2</span><span class="p">)</span>
<span class="nx">Rotation</span> <span class="nx">matrix</span><span class="o">:</span>
<span class="o">-</span><span class="mf">0.9999999694</span> <span class="mf">0.0002474903</span>
<span class="o">-</span><span class="mf">0.0002474903</span> <span class="o">-</span><span class="mf">0.9999999694</span>
<span class="o">++</span> <span class="nx">Reference</span> <span class="nx">energies</span> <span class="k">in</span> <span class="nx">XMS</span> <span class="nx">basis</span> <span class="o">++</span>
<span class="mi">0</span> <span class="mi">1</span>
<span class="mi">0</span> <span class="o">-</span><span class="mf">230.6050217539</span> <span class="mf">0.0000451863</span>
<span class="mi">1</span> <span class="mf">0.0000451863</span> <span class="o">-</span><span class="mf">230.4224437279</span>
<span class="o">-</span> <span class="nx">linear</span> <span class="nx">dependency</span> <span class="nx">detected</span><span class="o">:</span> <span class="mi">2</span> <span class="o">/</span> <span class="mi">144</span> <span class="nx">min</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="mf">6.1865e-16</span> <span class="nx">max</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="mf">2.4045e-15</span>
<span class="o">-</span> <span class="nx">linear</span> <span class="nx">dependency</span> <span class="nx">detected</span><span class="o">:</span> <span class="mi">17</span> <span class="o">/</span> <span class="mi">432</span> <span class="nx">min</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="o">-</span><span class="mf">3.1714e-15</span> <span class="nx">max</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="mf">4.8064e-10</span>
<span class="o">-</span> <span class="nx">linear</span> <span class="nx">dependency</span> <span class="nx">detected</span><span class="o">:</span> <span class="mi">17</span> <span class="o">/</span> <span class="mi">432</span> <span class="nx">min</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="o">-</span><span class="mf">1.2669e-15</span> <span class="nx">max</span> <span class="nx">eigenvalue</span><span class="o">:</span> <span class="mf">2.6360e-10</span>
<span class="o">-</span> <span class="nx">RDM</span> <span class="o">+</span> <span class="nx">denominator</span> <span class="nx">evaluation</span> <span class="mf">0.66</span>
<span class="o">*</span> <span class="nx">Zeroth</span> <span class="nx">order</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">2.0342653439</span>
<span class="o">*</span> <span class="nx">Zeroth</span> <span class="nx">order</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">1.5807049530</span>
<span class="o">----</span> <span class="nx">iteration</span> <span class="o">----</span>
<span class="mi">0</span> <span class="o">-</span><span class="mf">0.66979449</span> <span class="mf">0.00181235</span> <span class="mf">0.38</span>
<span class="mi">1</span> <span class="o">-</span><span class="mf">0.67020074</span> <span class="mf">0.00009168</span> <span class="mf">0.40</span>
<span class="mi">2</span> <span class="o">-</span><span class="mf">0.67020211</span> <span class="mf">0.00000478</span> <span class="mf">0.40</span>
<span class="mi">3</span> <span class="o">-</span><span class="mf">0.67020211</span> <span class="mf">0.00000040</span> <span class="mf">0.41</span>
<span class="mi">0</span> <span class="o">-</span><span class="mf">0.66833574</span> <span class="mf">0.00152666</span> <span class="mf">0.40</span>
<span class="mi">1</span> <span class="o">-</span><span class="mf">0.66872419</span> <span class="mf">0.00007727</span> <span class="mf">0.38</span>
<span class="mi">2</span> <span class="o">-</span><span class="mf">0.66872593</span> <span class="mf">0.00000453</span> <span class="mf">0.39</span>
<span class="mi">3</span> <span class="o">-</span><span class="mf">0.66872594</span> <span class="mf">0.00000033</span> <span class="mf">0.40</span>
<span class="o">-------------------</span>
<span class="o">-</span> <span class="nx">CASPT2</span> <span class="nx">energy</span> <span class="nx">evaluation</span> <span class="mf">3.27</span>
<span class="o">*</span> <span class="nx">CASPT2</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">231.3177899925</span>
<span class="nx">w</span><span class="o">/</span><span class="nx">o</span> <span class="nx">shift</span> <span class="nx">correction</span> <span class="o">-</span><span class="mf">231.2752238675</span>
<span class="nx">reference</span> <span class="nx">weight</span> <span class="mf">0.8245174383</span>
<span class="o">*</span> <span class="nx">CASPT2</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">231.1349876522</span>
<span class="nx">w</span><span class="o">/</span><span class="nx">o</span> <span class="nx">shift</span> <span class="nx">correction</span> <span class="o">-</span><span class="mf">231.0911696633</span>
<span class="nx">reference</span> <span class="nx">weight</span> <span class="mf">0.8202840199</span>
<span class="o">*</span> <span class="nx">MS</span><span class="o">-</span><span class="nx">CASPT2</span> <span class="nx">Heff</span>
<span class="o">-</span><span class="mf">231.3177899925</span> <span class="mf">0.0000232719</span>
<span class="mf">0.0000232719</span> <span class="o">-</span><span class="mf">231.1349876522</span>
<span class="o">*</span> <span class="nx">MS</span><span class="o">-</span><span class="nx">CASPT2</span> <span class="nx">rotation</span> <span class="nx">matrix</span>
<span class="o">-</span><span class="mf">0.9999999919</span> <span class="o">-</span><span class="mf">0.0001273065</span>
<span class="mf">0.0001273065</span> <span class="o">-</span><span class="mf">0.9999999919</span>
<span class="o">*</span> <span class="nx">XMS</span><span class="o">-</span><span class="nx">CASPT2</span> <span class="nx">rotation</span> <span class="nx">matrix</span>
<span class="mf">0.9999999928</span> <span class="o">-</span><span class="mf">0.0001201838</span>
<span class="mf">0.0001201838</span> <span class="mf">0.9999999928</span>
<span class="o">*</span> <span class="nx">MS</span><span class="o">-</span><span class="nx">CASPT2</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">0</span> <span class="o">-</span><span class="mf">231.3177899955</span>
<span class="o">*</span> <span class="nx">MS</span><span class="o">-</span><span class="nx">CASPT2</span> <span class="nx">energy</span> <span class="o">:</span> <span class="nx">state</span> <span class="mi">1</span> <span class="o">-</span><span class="mf">231.1349876492</span>
<span class="o">*</span> <span class="nx">METHOD</span><span class="o">:</span> <span class="nx">SMITH</span> <span class="mf">4.40</span>
</pre></div>
</div>
</div>
</div>
<div class="section" id="references">
<h2>References<a class="headerlink" href="#references" title="Permalink to this headline">¶</a></h2>
<div class="section" id="bagel-references">
<h3>BAGEL References<a class="headerlink" href="#bagel-references" title="Permalink to this headline">¶</a></h3>
<table border="1" class="docutils">
<colgroup>
<col width="35%" />
<col width="65%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Description of Reference</th>
<th class="head">Reference</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>CASPT2 gradients / SMITH3</td>
<td>M. K. MacLeod and T. Shiozaki, J. Chem. Phys. <strong>142</strong>, 010507 (2015).</td>
</tr>
<tr class="row-odd"><td>XMS-CASPT2 gradients</td>
<td>B. Vlaisavljevich and T. Shiozaki, J. Chem. Theory Comput. <strong>12</strong>, 3781 (2016).</td>
</tr>
<tr class="row-even"><td>XMS-CASPT2 derivative couplings</td>
<td>J. W. Park and T. Shiozaki, J. Chem. Theory Comput. <strong>13</strong>, 2561 (2017).</td>
</tr>
<tr class="row-odd"><td>Current XMS-CASPT2 gradient algorithm</td>
<td>J. W. Park and T. Shiozaki, J. Chem. Theory Comput. <strong>13</strong>, 3676 (2017).</td>
</tr>
</tbody>
</table>
</div>
<div class="section" id="general-references">
<h3>General References<a class="headerlink" href="#general-references" title="Permalink to this headline">¶</a></h3>
<table border="1" class="docutils">
<colgroup>
<col width="33%" />
<col width="67%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Description of Reference</th>
<th class="head">Reference</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>CASPT2</td>
<td>K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. <strong>96</strong>, 1218 (1992).</td>
</tr>
<tr class="row-odd"><td>MS-CASPT2</td>
<td>J. Finley, P.-Å. Malmqvist, B. O. Roos, and L. Serrano-Andres, Chem. Phys. Lett. <strong>288</strong>, 299 (1998).</td>
</tr>
<tr class="row-even"><td>XMCQDPT</td>
<td>A. A. Granovsky, J. Chem. Phys. <strong>134</strong>, 214113 (2011).</td>
</tr>
<tr class="row-odd"><td>XMS-CASPT2</td>
<td>T. Shiozaki, W. Győrffy, P. Celani, and H.-J. Werner, J. Chem. Phys. <strong>135</strong>, 081106 (2011).</td>
</tr>
</tbody>
</table>
</div>
</div>
</div>
</div>
</div>
</div>
<div class="sphinxsidebar" role="navigation" aria-label="main navigation">
<div class="sphinxsidebarwrapper">
<h3><a href="../index.html">Table Of Contents</a></h3>
<ul class="current">
<li class="toctree-l1 current"><a class="reference internal" href="../user-manual.html"><strong>BAGEL user manual</strong></a><ul class="current">
<li class="toctree-l2"><a class="reference internal" href="../quickstart/quickstart.html">First steps with BAGEL</a></li>
<li class="toctree-l2"><a class="reference internal" href="../molecule/molecule-toc.html">Molecule specification</a></li>
<li class="toctree-l2"><a class="reference internal" href="../scf/scf.html">Self-consistent field</a></li>
<li class="toctree-l2"><a class="reference internal" href="../ci/ci_methods.html">Configuration interaction</a></li>
<li class="toctree-l2"><a class="reference internal" href="../multi/multi.html">Multiconfiguration self-consistent field</a></li>
<li class="toctree-l2"><a class="reference internal" href="../pt2/pt2.html">Perturbation theory</a></li>
<li class="toctree-l2 current"><a class="reference internal" href="smith.html">SMITH3-generated code</a></li>
<li class="toctree-l2"><a class="reference internal" href="../grad/grad.html">Nuclear gradients and related functionalities</a></li>
<li class="toctree-l2"><a class="reference internal" href="../asd/asd.html">Active space decomposition method</a></li>
<li class="toctree-l2"><a class="reference internal" href="../miscellaneous/misc.html">Miscellaneous features</a></li>
<li class="toctree-l2"><a class="reference internal" href="../supp_info/supp_info.html">Supplementary information</a></li>
<li class="toctree-l2"><a class="reference internal" href="../author.html">Author contributions</a></li>
<li class="toctree-l2"><a class="reference internal" href="../funding.html">Funding and citation</a></li>
</ul>
</li>
</ul>
<h4>Previous topic</h4>
<p class="topless"><a href="smith.html"
title="previous chapter">SMITH3-generated code</a></p>
<h4>Next topic</h4>
<p class="topless"><a href="mrci.html"
title="next chapter">Multireference configuration interaction (MRCI)</a></p>
<div id="searchbox" style="display: none" role="search">
<h3>Quick search</h3>
<div class="searchformwrapper">
<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>
</div>
</div>
<script type="text/javascript">$('#searchbox').show(0);</script>
</div>
</div>
<div class="clearer"></div>
</div>
<div class="related" role="navigation" aria-label="related navigation">
<h3>Navigation</h3>
<ul>
<li class="right" style="margin-right: 10px">
<a href="mrci.html" title="Multireference configuration interaction (MRCI)"
>next</a></li>
<li class="right" >
<a href="smith.html" title="SMITH3-generated code"
>previous</a> |</li>
<li class="nav-item nav-item-0"><a href="../index.html">BAGEL Manual</a> »</li>
<li class="nav-item nav-item-1"><a href="../user-manual.html" ><strong>BAGEL user manual</strong></a> »</li>
<li class="nav-item nav-item-2"><a href="smith.html" >SMITH3-generated code</a> »</li>
</ul>
</div>
<div class="footer" role="contentinfo">
© Copyright 2017, Shiozaki Group.
</div>
</body>
</html>
|
