3226 lines
86 KiB
HTML
3226 lines
86 KiB
HTML
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</head>
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<body>
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<div id="content">
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<h1 class="title">RSDFT-CIPSI</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#orgafaef6f">1. H<sub>2</sub>O</a>
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<ul>
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<li><a href="#orge9d7102">1.1. XYZ file</a></li>
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<li><a href="#org372e9aa">1.2. Pseudopotential</a>
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<ul>
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<li><a href="#orgb67e413">1.2.1. cc-pVDZ-BFD</a></li>
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<li><a href="#org8c9e91e">1.2.2. cc-pVTZ-BFD</a></li>
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<li><a href="#orgd14165d">1.2.3. cc-pVQZ-BFD</a></li>
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</ul>
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</li>
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<li><a href="#org00e400d">1.3. All-electron</a></li>
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</ul>
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</li>
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<li><a href="#orgdf3bf67">2. C<sub>2</sub></a>
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<ul>
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<li><a href="#orgfaf0a72">2.1. XYZ file</a></li>
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<li><a href="#org1beeebf">2.2. Pseudopotential</a>
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<ul>
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<li><a href="#orgc493ebd">2.2.1. cc-pVDZ-BFD</a></li>
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<li><a href="#orgb9b0265">2.2.2. cc-pVTZ-BFD</a></li>
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<li><a href="#orgbb6b667">2.2.3. cc-pVQZ-BFD</a></li>
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</ul>
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</li>
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<li><a href="#orge5236ad">2.3. All-electron</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<p>
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Geometries are given in Angstrom.
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Basis sets and pseudopotentials are given in GAMESS(US) format.
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\[
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\mu_i \approx \frac{1}{2} \frac{1.5^{i}}{1.5^3}
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\]
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</p>
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||
|
|
<div id="outline-container-orgafaef6f" class="outline-2">
|
||
|
|
<h2 id="orgafaef6f"><span class="section-number-2">1</span> H<sub>2</sub>O</h2>
|
||
|
|
<div class="outline-text-2" id="text-1">
|
||
|
|
<p>
|
||
|
|
Reference atomization energy : 0.371900 au
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
<div id="outline-container-orge9d7102" class="outline-3">
|
||
|
|
<h3 id="orge9d7102"><span class="section-number-3">1.1</span> XYZ file</h3>
|
||
|
|
<div class="outline-text-3" id="text-1-1">
|
||
|
|
<p>
|
||
|
|
Same Geometry as in <a href="10.1063/1.4947093">10.1063/1.4947093</a>
|
||
|
|
</p>
|
||
|
|
<pre class="example">
|
||
|
|
3
|
||
|
|
Water from doi:10.1063/1.4947093
|
||
|
|
O 0. 0. 0.
|
||
|
|
H -0.756950272703377558 0. -0.585882234512562827
|
||
|
|
H 0.756950272703377558 0. -0.585882234512562827
|
||
|
|
</pre>
|
||
|
|
<p>
|
||
|
|
Nuclear repulsion energy : 6.983610526929691
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<div id="outline-container-org372e9aa" class="outline-3">
|
||
|
|
<h3 id="org372e9aa"><span class="section-number-3">1.2</span> Pseudopotential</h3>
|
||
|
|
<div class="outline-text-3" id="text-1-2">
|
||
|
|
<pre class="example">
|
||
|
|
H GEN 0 0
|
||
|
|
3
|
||
|
|
1.00000000 1 4.47692410
|
||
|
|
4.47692410 3 2.97636451
|
||
|
|
-4.32112340 2 3.01841596
|
||
|
|
|
||
|
|
O GEN 2 1
|
||
|
|
3
|
||
|
|
6.00000000 1 9.29793903
|
||
|
|
55.78763416 3 8.86492204
|
||
|
|
-38.81978498 2 8.62925665
|
||
|
|
1
|
||
|
|
38.41914135 2 8.71924452
|
||
|
|
|
||
|
|
</pre>
|
||
|
|
</div>
|
||
|
|
<div id="outline-container-orgb67e413" class="outline-4">
|
||
|
|
<h4 id="orgb67e413"><span class="section-number-4">1.2.1</span> cc-pVDZ-BFD</h4>
|
||
|
|
<div class="outline-text-4" id="text-1-2-1">
|
||
|
|
<pre class="example">
|
||
|
|
HYDROGEN
|
||
|
|
S 9
|
||
|
|
1 0.013000 0.000706
|
||
|
|
2 0.029900 -0.002119
|
||
|
|
3 0.068770 0.057693
|
||
|
|
4 0.158170 0.230695
|
||
|
|
5 0.363792 0.277612
|
||
|
|
6 0.836721 0.169833
|
||
|
|
7 1.924458 0.097443
|
||
|
|
8 4.426254 0.029966
|
||
|
|
9 10.180385 -0.000452
|
||
|
|
S 1
|
||
|
|
1 0.170483 1.000000
|
||
|
|
P 9
|
||
|
|
1 0.003000 0.001242
|
||
|
|
2 0.007800 -0.000913
|
||
|
|
3 0.020281 -0.000054
|
||
|
|
4 0.052730 -0.000238
|
||
|
|
5 0.137097 -0.011530
|
||
|
|
6 0.356451 -0.018235
|
||
|
|
7 0.926774 -0.013929
|
||
|
|
8 2.409612 -0.009395
|
||
|
|
9 6.264991 -0.000347
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 9
|
||
|
|
1 0.125346 0.055741
|
||
|
|
2 0.268022 0.304848
|
||
|
|
3 0.573098 0.453752
|
||
|
|
4 1.225429 0.295926
|
||
|
|
5 2.620277 0.019567
|
||
|
|
6 5.602818 -0.128627
|
||
|
|
7 11.980245 0.012024
|
||
|
|
8 25.616801 0.000407
|
||
|
|
9 54.775216 -0.000076
|
||
|
|
S 1
|
||
|
|
1 0.258551 1.000000
|
||
|
|
P 9
|
||
|
|
1 0.083598 0.044958
|
||
|
|
2 0.167017 0.150175
|
||
|
|
3 0.333673 0.255999
|
||
|
|
4 0.666627 0.281879
|
||
|
|
5 1.331816 0.242835
|
||
|
|
6 2.660761 0.161134
|
||
|
|
7 5.315785 0.082308
|
||
|
|
8 10.620108 0.039899
|
||
|
|
9 21.217318 0.004679
|
||
|
|
P 1
|
||
|
|
1 0.267865 1.000000
|
||
|
|
D 1
|
||
|
|
1 1.232753 1.000000
|
||
|
|
|
||
|
|
</pre>
|
||
|
|
<p>
|
||
|
|
24 AOs, 23 MOs
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
<ol class="org-ol">
|
||
|
|
<li><a id="org7977034"></a>HF energy:<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-1-1">
|
||
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">H2O</td>
|
||
|
|
<td class="org-right">-16.94804007785208</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">H</td>
|
||
|
|
<td class="org-right">-0.4990452313322324</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">O</td>
|
||
|
|
<td class="org-right">-15.70594174131179</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><a id="orgcd5aab5"></a>CCSD(T) dissociation energy: 0.333219 au<br /></li>
|
||
|
|
<li><a id="org464466a"></a>CIPSI with natural orbitals<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-1-3">
|
||
|
|
<table id="org2da71b0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-right">11</td>
|
||
|
|
<td class="org-right">-17.2464827355670</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.497462910963732</td>
|
||
|
|
<td class="org-right">32</td>
|
||
|
|
<td class="org-right">-15.8926592152696</td>
|
||
|
|
<td class="org-right">0.35889770</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-right">23</td>
|
||
|
|
<td class="org-right">-17.2454472136151</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.497675271883671</td>
|
||
|
|
<td class="org-right">18</td>
|
||
|
|
<td class="org-right">-15.8906553675359</td>
|
||
|
|
<td class="org-right">0.35944130</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-right">53</td>
|
||
|
|
<td class="org-right">-17.2531752249923</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.500020054995876</td>
|
||
|
|
<td class="org-right">22</td>
|
||
|
|
<td class="org-right">-15.8991860505193</td>
|
||
|
|
<td class="org-right">0.35394906</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-right">1442</td>
|
||
|
|
<td class="org-right">-17.2627954176401</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.502301769176686</td>
|
||
|
|
<td class="org-right">95</td>
|
||
|
|
<td class="org-right">-15.9113115088349</td>
|
||
|
|
<td class="org-right">0.34688037</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-right">3213</td>
|
||
|
|
<td class="org-right">-17.2608600031439</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.501902392897537</td>
|
||
|
|
<td class="org-right">431</td>
|
||
|
|
<td class="org-right">-15.9125649495245</td>
|
||
|
|
<td class="org-right">0.34449027</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-right">6743</td>
|
||
|
|
<td class="org-right">-17.2526327790576</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.500915129067989</td>
|
||
|
|
<td class="org-right">571</td>
|
||
|
|
<td class="org-right">-15.9054097072708</td>
|
||
|
|
<td class="org-right">0.34539281</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-right">54540</td>
|
||
|
|
<td class="org-right">-17.2227612803246</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499556360741909</td>
|
||
|
|
<td class="org-right">1064</td>
|
||
|
|
<td class="org-right">-15.8778827081260</td>
|
||
|
|
<td class="org-right">0.34576585</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-right">51691</td>
|
||
|
|
<td class="org-right">-17.2017620477491</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499220775536428</td>
|
||
|
|
<td class="org-right">1879</td>
|
||
|
|
<td class="org-right">-15.8599672611832</td>
|
||
|
|
<td class="org-right">0.34335324</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-right">103059</td>
|
||
|
|
<td class="org-right">-17.1841520428494</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499087178764149</td>
|
||
|
|
<td class="org-right">1846</td>
|
||
|
|
<td class="org-right">-15.8450343476922</td>
|
||
|
|
<td class="org-right">0.34094334</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-right">102599</td>
|
||
|
|
<td class="org-right">-17.1743644569390</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499054690526038</td>
|
||
|
|
<td class="org-right">1944</td>
|
||
|
|
<td class="org-right">-15.8372541996167</td>
|
||
|
|
<td class="org-right">0.33900088</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-right">101803</td>
|
||
|
|
<td class="org-right">-17.1692969615481</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499047296040090</td>
|
||
|
|
<td class="org-right">1943</td>
|
||
|
|
<td class="org-right">-15.8333886253435</td>
|
||
|
|
<td class="org-right">0.33781374</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">\(\infty\)</td>
|
||
|
|
<td class="org-right">200521</td>
|
||
|
|
<td class="org-right">-17.1644196532044</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">15699</td>
|
||
|
|
<td class="org-right">-15.8300247094224</td>
|
||
|
|
<td class="org-right">0.33630448</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">ExFCI</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">-17.164669</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">-15.83002472</td>
|
||
|
|
<td class="org-right">0.33655382</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="h2o-dz-bfd.png" alt="h2o-dz-bfd.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><a id="orgaec4c50"></a>QMC<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-1-4">
|
||
|
|
<table id="orgc6f46bd" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
||
|
|
<th scope="col" class="org-right">Error</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
||
|
|
<th scope="col" class="org-right">Error</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
||
|
|
<th scope="col" class="org-right">Error</th>
|
||
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-right">11</td>
|
||
|
|
<td class="org-right">-17.2535927658</td>
|
||
|
|
<td class="org-right">0.0000616883</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000010174</td>
|
||
|
|
<td class="org-right">0.0000172350</td>
|
||
|
|
<td class="org-right">32</td>
|
||
|
|
<td class="org-right">-15.8925264785</td>
|
||
|
|
<td class="org-right">0.0000403682</td>
|
||
|
|
<td class="org-right">0.36106425</td>
|
||
|
|
<td class="org-right">7.7647462e-5</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-right">23</td>
|
||
|
|
<td class="org-right">-17.2537299553</td>
|
||
|
|
<td class="org-right">0.0000673868</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000031727</td>
|
||
|
|
<td class="org-right">0.0000098305</td>
|
||
|
|
<td class="org-right">18</td>
|
||
|
|
<td class="org-right">-15.8924339913</td>
|
||
|
|
<td class="org-right">0.0000430385</td>
|
||
|
|
<td class="org-right">0.36128962</td>
|
||
|
|
<td class="org-right">8.1157691e-5</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-right">53</td>
|
||
|
|
<td class="org-right">-17.2534524288</td>
|
||
|
|
<td class="org-right">0.0001389013</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000014039</td>
|
||
|
|
<td class="org-right">0.0000201664</td>
|
||
|
|
<td class="org-right">22</td>
|
||
|
|
<td class="org-right">-15.8923555444</td>
|
||
|
|
<td class="org-right">0.0000469813</td>
|
||
|
|
<td class="org-right">0.36109408</td>
|
||
|
|
<td class="org-right">1.4937932e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-right">1442</td>
|
||
|
|
<td class="org-right">-17.2539120512</td>
|
||
|
|
<td class="org-right">0.0001475010</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999990746</td>
|
||
|
|
<td class="org-right">0.0000135287</td>
|
||
|
|
<td class="org-right">95</td>
|
||
|
|
<td class="org-right">-15.8932841728</td>
|
||
|
|
<td class="org-right">0.0000500649</td>
|
||
|
|
<td class="org-right">0.36062973</td>
|
||
|
|
<td class="org-right">1.5693658e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-right">3213</td>
|
||
|
|
<td class="org-right">-17.2551351593</td>
|
||
|
|
<td class="org-right">0.0001757492</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999704651</td>
|
||
|
|
<td class="org-right">0.0000123770</td>
|
||
|
|
<td class="org-right">431</td>
|
||
|
|
<td class="org-right">-15.8944755650</td>
|
||
|
|
<td class="org-right">0.0000643664</td>
|
||
|
|
<td class="org-right">0.36071866</td>
|
||
|
|
<td class="org-right">1.8798190e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-right">6743</td>
|
||
|
|
<td class="org-right">-17.2566320269</td>
|
||
|
|
<td class="org-right">0.0001881680</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999828909</td>
|
||
|
|
<td class="org-right">0.0000123869</td>
|
||
|
|
<td class="org-right">571</td>
|
||
|
|
<td class="org-right">-15.8966490353</td>
|
||
|
|
<td class="org-right">0.0000779053</td>
|
||
|
|
<td class="org-right">0.36001721</td>
|
||
|
|
<td class="org-right">2.0440964e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-right">54540</td>
|
||
|
|
<td class="org-right">-17.2595366309</td>
|
||
|
|
<td class="org-right">0.0003193539</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999832501</td>
|
||
|
|
<td class="org-right">0.0000118522</td>
|
||
|
|
<td class="org-right">1064</td>
|
||
|
|
<td class="org-right">-15.9005460240</td>
|
||
|
|
<td class="org-right">0.0000744481</td>
|
||
|
|
<td class="org-right">0.35902411</td>
|
||
|
|
<td class="org-right">3.2834491e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-right">51691</td>
|
||
|
|
<td class="org-right">-17.2593693798</td>
|
||
|
|
<td class="org-right">0.0002564347</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000182128</td>
|
||
|
|
<td class="org-right">0.0000122194</td>
|
||
|
|
<td class="org-right">1879</td>
|
||
|
|
<td class="org-right">-15.9014139890</td>
|
||
|
|
<td class="org-right">0.0000803966</td>
|
||
|
|
<td class="org-right">0.35791897</td>
|
||
|
|
<td class="org-right">2.6929723e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-right">103059</td>
|
||
|
|
<td class="org-right">-17.2586706893</td>
|
||
|
|
<td class="org-right">0.0002222800</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999868144</td>
|
||
|
|
<td class="org-right">0.0000178879</td>
|
||
|
|
<td class="org-right">1846</td>
|
||
|
|
<td class="org-right">-15.9012320417</td>
|
||
|
|
<td class="org-right">0.0000671972</td>
|
||
|
|
<td class="org-right">0.35746502</td>
|
||
|
|
<td class="org-right">2.3358899e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-right">102599</td>
|
||
|
|
<td class="org-right">-17.2577349871</td>
|
||
|
|
<td class="org-right">0.0002927319</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000137286</td>
|
||
|
|
<td class="org-right">0.0000197492</td>
|
||
|
|
<td class="org-right">1944</td>
|
||
|
|
<td class="org-right">-15.9008305913</td>
|
||
|
|
<td class="org-right">0.0000792190</td>
|
||
|
|
<td class="org-right">0.35687694</td>
|
||
|
|
<td class="org-right">3.0454503e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-right">101803</td>
|
||
|
|
<td class="org-right">-17.2572986405</td>
|
||
|
|
<td class="org-right">0.0002283964</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999852648</td>
|
||
|
|
<td class="org-right">0.0000097121</td>
|
||
|
|
<td class="org-right">1943</td>
|
||
|
|
<td class="org-right">-15.9006922550</td>
|
||
|
|
<td class="org-right">0.0000730561</td>
|
||
|
|
<td class="org-right">0.35663586</td>
|
||
|
|
<td class="org-right">2.4018901e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">inf</td>
|
||
|
|
<td class="org-right">200521</td>
|
||
|
|
<td class="org-right">-17.2567650693</td>
|
||
|
|
<td class="org-right">0.0005779960</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000103856</td>
|
||
|
|
<td class="org-right">0.0000211133</td>
|
||
|
|
<td class="org-right">15699</td>
|
||
|
|
<td class="org-right">-15.9005181702</td>
|
||
|
|
<td class="org-right">0.0000914524</td>
|
||
|
|
<td class="org-right">0.35622613</td>
|
||
|
|
<td class="org-right">5.8594749e-4</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="h2o-dz-bfd-qmc.png" alt="h2o-dz-bfd-qmc.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
|
||
|
|
<li><a id="org2dfd761"></a>ECMD<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-1-5">
|
||
|
|
<table id="org260cffb" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-right">11</td>
|
||
|
|
<td class="org-right">-16.9448707424</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">32</td>
|
||
|
|
<td class="org-right">-15.7028012993</td>
|
||
|
|
<td class="org-right">0.24397898</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-right">23</td>
|
||
|
|
<td class="org-right">-17.2242666759</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">18</td>
|
||
|
|
<td class="org-right">-15.8913535806</td>
|
||
|
|
<td class="org-right">0.33482264</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-right">53</td>
|
||
|
|
<td class="org-right">-17.2213647451</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">22</td>
|
||
|
|
<td class="org-right">-15.8860197374</td>
|
||
|
|
<td class="org-right">0.33725455</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-right">1442</td>
|
||
|
|
<td class="org-right">-17.2460034776</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">95</td>
|
||
|
|
<td class="org-right">-15.8897226418</td>
|
||
|
|
<td class="org-right">0.35819038</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-right">3213</td>
|
||
|
|
<td class="org-right">-17.2538396234</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">431</td>
|
||
|
|
<td class="org-right">-15.8911624468</td>
|
||
|
|
<td class="org-right">0.36458672</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-right">6743</td>
|
||
|
|
<td class="org-right">-17.2445547711</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">571</td>
|
||
|
|
<td class="org-right">-15.8836840393</td>
|
||
|
|
<td class="org-right">0.36278027</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-right">54540</td>
|
||
|
|
<td class="org-right">-17.2028094097</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">1064</td>
|
||
|
|
<td class="org-right">-15.8550921703</td>
|
||
|
|
<td class="org-right">0.34962678</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-right">51691</td>
|
||
|
|
<td class="org-right">-17.1821264648</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">1879</td>
|
||
|
|
<td class="org-right">-15.8417340743</td>
|
||
|
|
<td class="org-right">0.34230193</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-right">103059</td>
|
||
|
|
<td class="org-right">-17.1707019945</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">1846</td>
|
||
|
|
<td class="org-right">-15.8339576594</td>
|
||
|
|
<td class="org-right">0.33865388</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-right">102599</td>
|
||
|
|
<td class="org-right">-17.1663719591</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">1944</td>
|
||
|
|
<td class="org-right">-15.8311365603</td>
|
||
|
|
<td class="org-right">0.33714494</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-right">101803</td>
|
||
|
|
<td class="org-right">-17.1648836325</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">1943</td>
|
||
|
|
<td class="org-right">-15.8300240953</td>
|
||
|
|
<td class="org-right">0.33676908</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">\(\infty\)</td>
|
||
|
|
<td class="org-right">200521</td>
|
||
|
|
<td class="org-right">-17.1644196534</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">15699</td>
|
||
|
|
<td class="org-right">-15.8301288718</td>
|
||
|
|
<td class="org-right">0.33620032</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">ExFCI</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">-17.164669</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.49904523</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">-15.83002472</td>
|
||
|
|
<td class="org-right">0.33655382</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="h2o-dz-bfd-ecmd.png" alt="h2o-dz-bfd-ecmd.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
</ol>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
<div id="outline-container-org8c9e91e" class="outline-4">
|
||
|
|
<h4 id="org8c9e91e"><span class="section-number-4">1.2.2</span> cc-pVTZ-BFD</h4>
|
||
|
|
<div class="outline-text-4" id="text-1-2-2">
|
||
|
|
<pre class="example">
|
||
|
|
HYDROGEN
|
||
|
|
S 9
|
||
|
|
1 0.013000 0.000706
|
||
|
|
2 0.029900 -0.002119
|
||
|
|
3 0.068770 0.057693
|
||
|
|
4 0.158170 0.230695
|
||
|
|
5 0.363792 0.277612
|
||
|
|
6 0.836721 0.169833
|
||
|
|
7 1.924458 0.097443
|
||
|
|
8 4.426254 0.029966
|
||
|
|
9 10.180385 -0.000452
|
||
|
|
S 1
|
||
|
|
1 0.170654 1.000000
|
||
|
|
P 9
|
||
|
|
1 0.003000 0.001242
|
||
|
|
2 0.007800 -0.000913
|
||
|
|
3 0.020281 -0.000054
|
||
|
|
4 0.052730 -0.000238
|
||
|
|
5 0.137097 -0.011530
|
||
|
|
6 0.356451 -0.018235
|
||
|
|
7 0.926774 -0.013929
|
||
|
|
8 2.409612 -0.009395
|
||
|
|
9 6.264991 -0.000347
|
||
|
|
P 1
|
||
|
|
1 0.495357 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.955745 1.000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 9
|
||
|
|
1 0.125346 0.055741
|
||
|
|
2 0.268022 0.304848
|
||
|
|
3 0.573098 0.453752
|
||
|
|
4 1.225429 0.295926
|
||
|
|
5 2.620277 0.019567
|
||
|
|
6 5.602818 -0.128627
|
||
|
|
7 11.980245 0.012024
|
||
|
|
8 25.616801 0.000407
|
||
|
|
9 54.775216 -0.000076
|
||
|
|
S 1
|
||
|
|
1 1.686633 1.000000
|
||
|
|
S 1
|
||
|
|
1 0.237997 1.000000
|
||
|
|
P 9
|
||
|
|
1 0.083598 0.044958
|
||
|
|
2 0.167017 0.150175
|
||
|
|
3 0.333673 0.255999
|
||
|
|
4 0.666627 0.281879
|
||
|
|
5 1.331816 0.242835
|
||
|
|
6 2.660761 0.161134
|
||
|
|
7 5.315785 0.082308
|
||
|
|
8 10.620108 0.039899
|
||
|
|
9 21.217318 0.004679
|
||
|
|
P 1
|
||
|
|
1 0.184696 1.000000
|
||
|
|
P 1
|
||
|
|
1 0.600621 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.669340 1.000000
|
||
|
|
D 1
|
||
|
|
1 2.404278 1.000000
|
||
|
|
F 1
|
||
|
|
1 1.423104 1.000000
|
||
|
|
|
||
|
|
</pre>
|
||
|
|
<p>
|
||
|
|
62 AOs, 55 MOs
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
<ol class="org-ol">
|
||
|
|
<li><a id="org074d93a"></a>HF energy:<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-2-1">
|
||
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">H2O</td>
|
||
|
|
<td class="org-right">-16.95323238971265</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">H</td>
|
||
|
|
<td class="org-right">-0.4990429174703885</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">O</td>
|
||
|
|
<td class="org-right">-15.70800126366209</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><a id="org8160752"></a>CCSD(T) dissociation energy: 0.359559 au<br /></li>
|
||
|
|
<li><a id="orgc805d27"></a>CIPSI with natural orbitals<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-2-3">
|
||
|
|
<table id="orgb03407f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-right">23</td>
|
||
|
|
<td class="org-right">-17.2523870798208</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.497455949623173</td>
|
||
|
|
<td class="org-right">56</td>
|
||
|
|
<td class="org-right">-15.8943418199011</td>
|
||
|
|
<td class="org-right">0.36313336</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-right">23</td>
|
||
|
|
<td class="org-right">-17.2517850749956</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.497667829593971</td>
|
||
|
|
<td class="org-right">44</td>
|
||
|
|
<td class="org-right">-15.8925846521328</td>
|
||
|
|
<td class="org-right">0.36386476</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-right">219</td>
|
||
|
|
<td class="org-right">-17.2602989385967</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.500012863167701</td>
|
||
|
|
<td class="org-right">44</td>
|
||
|
|
<td class="org-right">-15.9011337704962</td>
|
||
|
|
<td class="org-right">0.35913944</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-right">1699</td>
|
||
|
|
<td class="org-right">-17.2712812851578</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.502296128041502</td>
|
||
|
|
<td class="org-right">387</td>
|
||
|
|
<td class="org-right">-15.9149780380730</td>
|
||
|
|
<td class="org-right">0.35171099</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-right">13362</td>
|
||
|
|
<td class="org-right">-17.2742507881653</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.501898409513286</td>
|
||
|
|
<td class="org-right">1133</td>
|
||
|
|
<td class="org-right">-15.9199259292212</td>
|
||
|
|
<td class="org-right">0.35052804</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-right">25673</td>
|
||
|
|
<td class="org-right">-17.2705814448750</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.500911996264451</td>
|
||
|
|
<td class="org-right">2291</td>
|
||
|
|
<td class="org-right">-15.9169272791252</td>
|
||
|
|
<td class="org-right">0.35183017</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-right">207475</td>
|
||
|
|
<td class="org-right">-17.2550176120029</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499553910797633</td>
|
||
|
|
<td class="org-right">9594</td>
|
||
|
|
<td class="org-right">-15.9020240076499</td>
|
||
|
|
<td class="org-right">0.35388578</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-right">858123</td>
|
||
|
|
<td class="org-right">-17.2461435031256</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499218425280479</td>
|
||
|
|
<td class="org-right">21911</td>
|
||
|
|
<td class="org-right">-15.8938546433323</td>
|
||
|
|
<td class="org-right">0.35385201</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-right">1621513</td>
|
||
|
|
<td class="org-right">-17.2393621693893</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499084857864629</td>
|
||
|
|
<td class="org-right">18329</td>
|
||
|
|
<td class="org-right">-15.8877260665965</td>
|
||
|
|
<td class="org-right">0.35346639</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-right">1629655</td>
|
||
|
|
<td class="org-right">-17.2358436456985</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499052375301986</td>
|
||
|
|
<td class="org-right">21941</td>
|
||
|
|
<td class="org-right">-15.8850092841849</td>
|
||
|
|
<td class="org-right">0.35272961</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-right">1643301</td>
|
||
|
|
<td class="org-right">-17.2339427191574</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499044981913016</td>
|
||
|
|
<td class="org-right">42217</td>
|
||
|
|
<td class="org-right">-15.8838759830564</td>
|
||
|
|
<td class="org-right">0.35197677</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">\(\infty\)</td>
|
||
|
|
<td class="org-right">1631982</td>
|
||
|
|
<td class="org-right">-17.2316182510754</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499042917477163</td>
|
||
|
|
<td class="org-right">282793</td>
|
||
|
|
<td class="org-right">-15.8825637842011</td>
|
||
|
|
<td class="org-right">0.35096863</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">ExFCI</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-17.23217115</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-0.499042917477163</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-15.88257866</td>
|
||
|
|
<td class="org-right">0.35150666</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="h2o-tz-bfd.png" alt="h2o-tz-bfd.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><a id="org491088d"></a>QMC<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-2-4">
|
||
|
|
<table id="org292d5e5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
||
|
|
<th scope="col" class="org-right">Error</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
||
|
|
<th scope="col" class="org-right">Error</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
||
|
|
<th scope="col" class="org-right">Error</th>
|
||
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-right">11</td>
|
||
|
|
<td class="org-right">-17.2567326254</td>
|
||
|
|
<td class="org-right">0.0000724793</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999898051</td>
|
||
|
|
<td class="org-right">0.0000065175</td>
|
||
|
|
<td class="org-right">32</td>
|
||
|
|
<td class="org-right">-15.8930902787</td>
|
||
|
|
<td class="org-right">0.0000578329</td>
|
||
|
|
<td class="org-right">0.36366274</td>
|
||
|
|
<td class="org-right">9.3181805e-5</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-right">23</td>
|
||
|
|
<td class="org-right">-17.2567536447</td>
|
||
|
|
<td class="org-right">0.0000743643</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000210771</td>
|
||
|
|
<td class="org-right">0.0000097491</td>
|
||
|
|
<td class="org-right">18</td>
|
||
|
|
<td class="org-right">-15.8930200016</td>
|
||
|
|
<td class="org-right">0.0000473829</td>
|
||
|
|
<td class="org-right">0.36369149</td>
|
||
|
|
<td class="org-right">8.9248407e-5</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-right">53</td>
|
||
|
|
<td class="org-right">-17.2547622642</td>
|
||
|
|
<td class="org-right">0.0003546142</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999868887</td>
|
||
|
|
<td class="org-right">0.0000149003</td>
|
||
|
|
<td class="org-right">22</td>
|
||
|
|
<td class="org-right">-15.8928444962</td>
|
||
|
|
<td class="org-right">0.0000484284</td>
|
||
|
|
<td class="org-right">0.36194399</td>
|
||
|
|
<td class="org-right">3.5852556e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-right">1442</td>
|
||
|
|
<td class="org-right">-17.2576923660</td>
|
||
|
|
<td class="org-right">0.0001643026</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999987389</td>
|
||
|
|
<td class="org-right">0.0000138110</td>
|
||
|
|
<td class="org-right">95</td>
|
||
|
|
<td class="org-right">-15.8933526777</td>
|
||
|
|
<td class="org-right">0.0001305214</td>
|
||
|
|
<td class="org-right">0.36434221</td>
|
||
|
|
<td class="org-right">2.1074313e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-right">3213</td>
|
||
|
|
<td class="org-right">-17.2583975528</td>
|
||
|
|
<td class="org-right">0.0002339741</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000191125</td>
|
||
|
|
<td class="org-right">0.0000109315</td>
|
||
|
|
<td class="org-right">431</td>
|
||
|
|
<td class="org-right">-15.8962312871</td>
|
||
|
|
<td class="org-right">0.0000796553</td>
|
||
|
|
<td class="org-right">0.36212804</td>
|
||
|
|
<td class="org-right">2.4764459e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-right">6743</td>
|
||
|
|
<td class="org-right">-17.2607638883</td>
|
||
|
|
<td class="org-right">0.0002138894</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999862089</td>
|
||
|
|
<td class="org-right">0.0000119766</td>
|
||
|
|
<td class="org-right">571</td>
|
||
|
|
<td class="org-right">-15.8985297947</td>
|
||
|
|
<td class="org-right">0.0000845907</td>
|
||
|
|
<td class="org-right">0.36226168</td>
|
||
|
|
<td class="org-right">2.3063204e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-right">54540</td>
|
||
|
|
<td class="org-right">-17.2635747066</td>
|
||
|
|
<td class="org-right">0.0002019783</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999666515</td>
|
||
|
|
<td class="org-right">0.0000131903</td>
|
||
|
|
<td class="org-right">1064</td>
|
||
|
|
<td class="org-right">-15.9030314207</td>
|
||
|
|
<td class="org-right">0.0000811325</td>
|
||
|
|
<td class="org-right">0.36060998</td>
|
||
|
|
<td class="org-right">2.1846209e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-right">51691</td>
|
||
|
|
<td class="org-right">-17.2642334959</td>
|
||
|
|
<td class="org-right">0.0002520822</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999801617</td>
|
||
|
|
<td class="org-right">0.0000094324</td>
|
||
|
|
<td class="org-right">1879</td>
|
||
|
|
<td class="org-right">-15.9044556541</td>
|
||
|
|
<td class="org-right">0.0000797733</td>
|
||
|
|
<td class="org-right">0.35981752</td>
|
||
|
|
<td class="org-right">2.6473979e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-right">103059</td>
|
||
|
|
<td class="org-right">-17.2637768189</td>
|
||
|
|
<td class="org-right">0.0002593775</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000085861</td>
|
||
|
|
<td class="org-right">0.0000085475</td>
|
||
|
|
<td class="org-right">1846</td>
|
||
|
|
<td class="org-right">-15.9046408769</td>
|
||
|
|
<td class="org-right">0.0000732723</td>
|
||
|
|
<td class="org-right">0.35911877</td>
|
||
|
|
<td class="org-right">2.6979925e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-right">102599</td>
|
||
|
|
<td class="org-right">-17.2632074160</td>
|
||
|
|
<td class="org-right">0.0002601711</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000055184</td>
|
||
|
|
<td class="org-right">0.0000147803</td>
|
||
|
|
<td class="org-right">1944</td>
|
||
|
|
<td class="org-right">-15.9042738928</td>
|
||
|
|
<td class="org-right">0.0000731262</td>
|
||
|
|
<td class="org-right">0.35892249</td>
|
||
|
|
<td class="org-right">2.7105969e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-right">101803</td>
|
||
|
|
<td class="org-right">-17.2634081426</td>
|
||
|
|
<td class="org-right">0.0002622590</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.5000010336</td>
|
||
|
|
<td class="org-right">0.0000123807</td>
|
||
|
|
<td class="org-right">1943</td>
|
||
|
|
<td class="org-right">-15.9044520693</td>
|
||
|
|
<td class="org-right">0.0000761691</td>
|
||
|
|
<td class="org-right">0.35895401</td>
|
||
|
|
<td class="org-right">2.7365686e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">inf</td>
|
||
|
|
<td class="org-right">200521</td>
|
||
|
|
<td class="org-right">-17.2639511202</td>
|
||
|
|
<td class="org-right">0.0002622429</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4999916320</td>
|
||
|
|
<td class="org-right">0.0000135918</td>
|
||
|
|
<td class="org-right">15699</td>
|
||
|
|
<td class="org-right">-15.9039263267</td>
|
||
|
|
<td class="org-right">0.0000874602</td>
|
||
|
|
<td class="org-right">0.36004153</td>
|
||
|
|
<td class="org-right">2.7711027e-4</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="h2o-tz-bfd-qmc.png" alt="h2o-tz-bfd-qmc.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
|
||
|
|
<li><a id="org57643ed"></a>ECMD<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-2-5">
|
||
|
|
<table id="org8b88419" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-right">23</td>
|
||
|
|
<td class="org-right">-16.9474227226</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">56</td>
|
||
|
|
<td class="org-right">-15.7018131902</td>
|
||
|
|
<td class="org-right">0.24752370</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-right">23</td>
|
||
|
|
<td class="org-right">-17.2261065833</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">44</td>
|
||
|
|
<td class="org-right">-15.8890274854</td>
|
||
|
|
<td class="org-right">0.33899326</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-right">219</td>
|
||
|
|
<td class="org-right">-17.2347208976</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">44</td>
|
||
|
|
<td class="org-right">-15.8852236174</td>
|
||
|
|
<td class="org-right">0.35141145</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-right">1699</td>
|
||
|
|
<td class="org-right">-17.2565233809</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">387</td>
|
||
|
|
<td class="org-right">-15.8977227918</td>
|
||
|
|
<td class="org-right">0.36071475</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-right">13362</td>
|
||
|
|
<td class="org-right">-17.2763408603</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">1133</td>
|
||
|
|
<td class="org-right">-15.9062325977</td>
|
||
|
|
<td class="org-right">0.37202243</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-right">25673</td>
|
||
|
|
<td class="org-right">-17.2765522162</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">2291</td>
|
||
|
|
<td class="org-right">-15.9076662553</td>
|
||
|
|
<td class="org-right">0.37080013</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-right">207475</td>
|
||
|
|
<td class="org-right">-17.2553166617</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">9594</td>
|
||
|
|
<td class="org-right">-15.8963737107</td>
|
||
|
|
<td class="org-right">0.36085712</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-right">858123</td>
|
||
|
|
<td class="org-right">-17.2436535008</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">21911</td>
|
||
|
|
<td class="org-right">-15.8895990392</td>
|
||
|
|
<td class="org-right">0.35596863</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-right">1621513</td>
|
||
|
|
<td class="org-right">-17.2363656023</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">18329</td>
|
||
|
|
<td class="org-right">-15.8850079618</td>
|
||
|
|
<td class="org-right">0.35327181</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-right">1629655</td>
|
||
|
|
<td class="org-right">-17.2333460576</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">21941</td>
|
||
|
|
<td class="org-right">-15.8832438185</td>
|
||
|
|
<td class="org-right">0.35201640</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-right">1643301</td>
|
||
|
|
<td class="org-right">-17.2322131312</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">42217</td>
|
||
|
|
<td class="org-right">-15.8827440572</td>
|
||
|
|
<td class="org-right">0.35138324</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">\(\infty\)</td>
|
||
|
|
<td class="org-right">1631982</td>
|
||
|
|
<td class="org-right">-17.2316182511</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right">282793</td>
|
||
|
|
<td class="org-right">-15.8825637842</td>
|
||
|
|
<td class="org-right">0.35096863</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">ExFCI</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-17.23217115</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-0.4990429175</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-15.88257866</td>
|
||
|
|
<td class="org-right">0.35150666</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="h2o-tz-bfd-ecmd.png" alt="h2o-tz-bfd-ecmd.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
|
||
|
|
<li><a id="org5490d31"></a>Analyzis of coefficients<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-2-6">
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="./coefs-h2o.png" alt="coefs-h2o.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
</ol>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
<div id="outline-container-orgd14165d" class="outline-4">
|
||
|
|
<h4 id="orgd14165d"><span class="section-number-4">1.2.3</span> cc-pVQZ-BFD</h4>
|
||
|
|
<div class="outline-text-4" id="text-1-2-3">
|
||
|
|
<pre class="example">
|
||
|
|
HYDROGEN
|
||
|
|
S 9
|
||
|
|
1 0.013000 0.000706
|
||
|
|
2 0.029900 -0.002119
|
||
|
|
3 0.068770 0.057693
|
||
|
|
4 0.158170 0.230695
|
||
|
|
5 0.363792 0.277612
|
||
|
|
6 0.836721 0.169833
|
||
|
|
7 1.924458 0.097443
|
||
|
|
8 4.426254 0.029966
|
||
|
|
9 10.180385 -0.000452
|
||
|
|
S 1
|
||
|
|
1 0.120599 1.000000
|
||
|
|
S 1
|
||
|
|
1 0.404783 1.000000
|
||
|
|
S 1
|
||
|
|
1 0.715129 1.000000
|
||
|
|
P 9
|
||
|
|
1 0.003000 0.001242
|
||
|
|
2 0.007800 -0.000913
|
||
|
|
3 0.020281 -0.000054
|
||
|
|
4 0.052730 -0.000238
|
||
|
|
5 0.137097 -0.011530
|
||
|
|
6 0.356451 -0.018235
|
||
|
|
7 0.926774 -0.013929
|
||
|
|
8 2.409612 -0.009395
|
||
|
|
9 6.264991 -0.000347
|
||
|
|
P 1
|
||
|
|
1 0.774536 1.000000
|
||
|
|
P 1
|
||
|
|
1 0.263038 1.000000
|
||
|
|
D 1
|
||
|
|
1 2.315883 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.636656 1.000000
|
||
|
|
F 1
|
||
|
|
1 1.130819 1.000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 9
|
||
|
|
1 0.125346 0.055741
|
||
|
|
2 0.268022 0.304848
|
||
|
|
3 0.573098 0.453752
|
||
|
|
4 1.225429 0.295926
|
||
|
|
5 2.620277 0.019567
|
||
|
|
6 5.602818 -0.128627
|
||
|
|
7 11.980245 0.012024
|
||
|
|
8 25.616801 0.000407
|
||
|
|
9 54.775216 -0.000076
|
||
|
|
S 1
|
||
|
|
1 0.224380 1.000000
|
||
|
|
S 1
|
||
|
|
1 0.843157 1.000000
|
||
|
|
S 1
|
||
|
|
1 1.351771 1.000000
|
||
|
|
P 9
|
||
|
|
1 0.083598 0.044958
|
||
|
|
2 0.167017 0.150175
|
||
|
|
3 0.333673 0.255999
|
||
|
|
4 0.666627 0.281879
|
||
|
|
5 1.331816 0.242835
|
||
|
|
6 2.660761 0.161134
|
||
|
|
7 5.315785 0.082308
|
||
|
|
8 10.620108 0.039899
|
||
|
|
9 21.217318 0.004679
|
||
|
|
P 1
|
||
|
|
1 0.148562 1.000000
|
||
|
|
P 1
|
||
|
|
1 0.452364 1.000000
|
||
|
|
P 1
|
||
|
|
1 1.106737 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.455711 1.000000
|
||
|
|
D 1
|
||
|
|
1 1.344331 1.000000
|
||
|
|
D 1
|
||
|
|
1 4.008867 1.000000
|
||
|
|
F 1
|
||
|
|
1 0.876289 1.000000
|
||
|
|
F 1
|
||
|
|
1 2.763115 1.000000
|
||
|
|
G 1
|
||
|
|
1 1.759081 1.000000
|
||
|
|
|
||
|
|
</pre>
|
||
|
|
<p>
|
||
|
|
139 AOs, 114 MOs
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
<ol class="org-ol">
|
||
|
|
<li><a id="org82ae391"></a>HF energy:<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-3-1">
|
||
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">H2O</td>
|
||
|
|
<td class="org-right">-16.95323238971265</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">H</td>
|
||
|
|
<td class="org-right">-0.4999159485752356</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">O</td>
|
||
|
|
<td class="org-right">-15.70838239857190</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><a id="org74c21e1"></a>CCSD(T) dissociation energy: ??? au<br /></li>
|
||
|
|
<li><a id="orgd518797"></a>CIPSI with natural orbitals<br />
|
||
|
|
<div class="outline-text-5" id="text-1-2-3-3">
|
||
|
|
<table id="org6fc8776" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">H</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">O</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-left"> </th>
|
||
|
|
<th scope="col" class="org-left"> </th>
|
||
|
|
<th scope="col" class="org-left"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
||
|
|
<th scope="col" class="org-left"> </th>
|
||
|
|
<th scope="col" class="org-left"> </th>
|
||
|
|
<th scope="col" class="org-left"> </th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-right">23</td>
|
||
|
|
<td class="org-right">-17.2550713148646</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.498770397586525</td>
|
||
|
|
<td class="org-right">41</td>
|
||
|
|
<td class="org-right">-15.8945440099478</td>
|
||
|
|
<td class="org-right">0.36298651</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-right">23</td>
|
||
|
|
<td class="org-right">-17.2544983309796</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.498943556678728</td>
|
||
|
|
<td class="org-right">39</td>
|
||
|
|
<td class="org-right">-15.8927491298105</td>
|
||
|
|
<td class="org-right">0.36386209</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-right">214</td>
|
||
|
|
<td class="org-right">-17.2631125033426</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.501238867081562</td>
|
||
|
|
<td class="org-right">88</td>
|
||
|
|
<td class="org-right">-15.9015447645282</td>
|
||
|
|
<td class="org-right">0.35909000</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-right">3355</td>
|
||
|
|
<td class="org-right">-17.2753425267816</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.503289490954576</td>
|
||
|
|
<td class="org-right">369</td>
|
||
|
|
<td class="org-right">-15.9156299499914</td>
|
||
|
|
<td class="org-right">0.35313359</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-right">24685</td>
|
||
|
|
<td class="org-right">-17.2791002023973</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.502729685060127</td>
|
||
|
|
<td class="org-right">2152</td>
|
||
|
|
<td class="org-right">-15.9216014051348</td>
|
||
|
|
<td class="org-right">0.35203943</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-right">51016</td>
|
||
|
|
<td class="org-right">-17.2763349199718</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.501722057158799</td>
|
||
|
|
<td class="org-right">4324</td>
|
||
|
|
<td class="org-right">-15.9193017992612</td>
|
||
|
|
<td class="org-right">0.35358901</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-right">832153</td>
|
||
|
|
<td class="org-right">-17.2646439398390</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.500400995599045</td>
|
||
|
|
<td class="org-right">14431</td>
|
||
|
|
<td class="org-right">-15.9068519442068</td>
|
||
|
|
<td class="org-right">0.35699000</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-right">1657867</td>
|
||
|
|
<td class="org-right">-17.2591970797300</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.500081369220756</td>
|
||
|
|
<td class="org-right">30186</td>
|
||
|
|
<td class="org-right">-15.9011704544825</td>
|
||
|
|
<td class="org-right">0.35786389</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-right">3393009</td>
|
||
|
|
<td class="org-right">-17.2568806209183</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499955311987831</td>
|
||
|
|
<td class="org-right">94180</td>
|
||
|
|
<td class="org-right">-15.8985952759131</td>
|
||
|
|
<td class="org-right">0.35837472</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-right">6849236</td>
|
||
|
|
<td class="org-right">-17.2565805594566</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499924811823201</td>
|
||
|
|
<td class="org-right">101131</td>
|
||
|
|
<td class="org-right">-15.8978811997698</td>
|
||
|
|
<td class="org-right">0.35884974</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-right">6501453</td>
|
||
|
|
<td class="org-right">-17.2563271562921</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499917882290281</td>
|
||
|
|
<td class="org-right">94108</td>
|
||
|
|
<td class="org-right">-15.8976152329438</td>
|
||
|
|
<td class="org-right">0.35887616</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">\(\infty\)</td>
|
||
|
|
<td class="org-right">6555322</td>
|
||
|
|
<td class="org-right">-17.2555127230293</td>
|
||
|
|
<td class="org-right">1</td>
|
||
|
|
<td class="org-right">-0.499915948575730</td>
|
||
|
|
<td class="org-right">1614219</td>
|
||
|
|
<td class="org-right">-15.8976190012628</td>
|
||
|
|
<td class="org-right">0.35806182</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">ExFCI</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-17.25606450</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-0.499915948575730</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-15.89763971</td>
|
||
|
|
<td class="org-right">0.35859289</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="h2o-qz-bfd.png" alt="h2o-qz-bfd.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
</ol>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
<div id="outline-container-org00e400d" class="outline-3">
|
||
|
|
<h3 id="org00e400d"><span class="section-number-3">1.3</span> All-electron</h3>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
<div id="outline-container-orgdf3bf67" class="outline-2">
|
||
|
|
<h2 id="orgdf3bf67"><span class="section-number-2">2</span> C<sub>2</sub></h2>
|
||
|
|
<div class="outline-text-2" id="text-2">
|
||
|
|
<p>
|
||
|
|
Data taken from <a href="10.1021/ct300504f">10.1021/ct300504f</a>
|
||
|
|
Reference atomization energy : 146.9(5) kcal/mol = 0.2341(8) au
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
<div id="outline-container-orgfaf0a72" class="outline-3">
|
||
|
|
<h3 id="orgfaf0a72"><span class="section-number-3">2.1</span> XYZ file</h3>
|
||
|
|
<div class="outline-text-3" id="text-2-1">
|
||
|
|
<p>
|
||
|
|
Same Geometry as in <a href="10.1021/ct300504f">10.1021/ct300504f</a>
|
||
|
|
</p>
|
||
|
|
<pre class="example">
|
||
|
|
2
|
||
|
|
C2
|
||
|
|
C 0. 0. -0.62125
|
||
|
|
C 0. 0. 0.62125
|
||
|
|
</pre>
|
||
|
|
<p>
|
||
|
|
Nuclear repulsion energy : 6.814354426334003
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<div id="outline-container-org1beeebf" class="outline-3">
|
||
|
|
<h3 id="org1beeebf"><span class="section-number-3">2.2</span> Pseudopotential</h3>
|
||
|
|
<div class="outline-text-3" id="text-2-2">
|
||
|
|
<pre class="example">
|
||
|
|
C GEN 2 1
|
||
|
|
3
|
||
|
|
4.00000000 1 8.35973821
|
||
|
|
33.43895285 3 4.48361888
|
||
|
|
-19.17537323 2 3.93831258
|
||
|
|
1
|
||
|
|
22.55164191 2 5.02991637
|
||
|
|
|
||
|
|
</pre>
|
||
|
|
</div>
|
||
|
|
<div id="outline-container-orgc493ebd" class="outline-4">
|
||
|
|
<h4 id="orgc493ebd"><span class="section-number-4">2.2.1</span> cc-pVDZ-BFD</h4>
|
||
|
|
<div class="outline-text-4" id="text-2-2-1">
|
||
|
|
<pre class="example">
|
||
|
|
CARBON
|
||
|
|
S 9
|
||
|
|
1 0.051344 0.013991
|
||
|
|
2 0.102619 0.169852
|
||
|
|
3 0.205100 0.397529
|
||
|
|
4 0.409924 0.380369
|
||
|
|
5 0.819297 0.180113
|
||
|
|
6 1.637494 -0.033512
|
||
|
|
7 3.272791 -0.121499
|
||
|
|
8 6.541187 0.015176
|
||
|
|
9 13.073594 -0.000705
|
||
|
|
S 1
|
||
|
|
1 0.127852 1.000000
|
||
|
|
P 9
|
||
|
|
1 0.029281 0.001787
|
||
|
|
2 0.058547 0.050426
|
||
|
|
3 0.117063 0.191634
|
||
|
|
4 0.234064 0.302667
|
||
|
|
5 0.468003 0.289868
|
||
|
|
6 0.935757 0.210979
|
||
|
|
7 1.871016 0.112024
|
||
|
|
8 3.741035 0.054425
|
||
|
|
9 7.480076 0.021931
|
||
|
|
P 1
|
||
|
|
1 0.149161 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.561160 1.000000
|
||
|
|
|
||
|
|
</pre>
|
||
|
|
<p>
|
||
|
|
28 AOs, 26 MOs
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
<ol class="org-ol">
|
||
|
|
<li><a id="org2dfee56"></a>HF energy:<br />
|
||
|
|
<div class="outline-text-5" id="text-2-2-1-1">
|
||
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">C2</td>
|
||
|
|
<td class="org-right">-10.67893455005543</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">C</td>
|
||
|
|
<td class="org-right">-5.328989707682060</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><a id="orgb19bb87"></a>i-FCIQMC dissociation energy: 129.95(8) kcal/mol = 0.2071(1) au<br /></li>
|
||
|
|
<li><a id="orgabdafd7"></a>CIPSI with natural orbitals<br />
|
||
|
|
<div class="outline-text-5" id="text-2-2-1-3">
|
||
|
|
<table id="org93687b3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">C<sub>2</sub></th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">C</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">22</td>
|
||
|
|
<td class="org-right">-5.41505706988073</td>
|
||
|
|
<td class="org-right">-10.830114</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">9</td>
|
||
|
|
<td class="org-right">-5.41545184840256</td>
|
||
|
|
<td class="org-right">-10.830904</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">21</td>
|
||
|
|
<td class="org-right">-5.42042892115798</td>
|
||
|
|
<td class="org-right">-10.840858</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">135</td>
|
||
|
|
<td class="org-right">-5.42445651484712</td>
|
||
|
|
<td class="org-right">-10.848913</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-right">52960</td>
|
||
|
|
<td class="org-right">-11.0308445085580</td>
|
||
|
|
<td class="org-right">163</td>
|
||
|
|
<td class="org-right">-5.42281416310061</td>
|
||
|
|
<td class="org-right">0.18521618</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-right">104403</td>
|
||
|
|
<td class="org-right">-11.0323357336759</td>
|
||
|
|
<td class="org-right">330</td>
|
||
|
|
<td class="org-right">-5.42008673295876</td>
|
||
|
|
<td class="org-right">0.19216227</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-right">408078</td>
|
||
|
|
<td class="org-right">-11.0314245120875</td>
|
||
|
|
<td class="org-right">509</td>
|
||
|
|
<td class="org-right">-5.41456475332999</td>
|
||
|
|
<td class="org-right">0.20229501</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-right">822205</td>
|
||
|
|
<td class="org-right">-11.0291998069478</td>
|
||
|
|
<td class="org-right">513</td>
|
||
|
|
<td class="org-right">-5.41233203015442</td>
|
||
|
|
<td class="org-right">0.20453575</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-right">703001</td>
|
||
|
|
<td class="org-right">-11.0267092471890</td>
|
||
|
|
<td class="org-right">511</td>
|
||
|
|
<td class="org-right">-5.41095120348554</td>
|
||
|
|
<td class="org-right">0.20480684</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-right">715415</td>
|
||
|
|
<td class="org-right">-11.0251197032813</td>
|
||
|
|
<td class="org-right">498</td>
|
||
|
|
<td class="org-right">-5.41028104327860</td>
|
||
|
|
<td class="org-right">0.20455762</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-right">1421782</td>
|
||
|
|
<td class="org-right">-11.0243736638120</td>
|
||
|
|
<td class="org-right">498</td>
|
||
|
|
<td class="org-right">-5.40994218754541</td>
|
||
|
|
<td class="org-right">0.20448929</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">\(\infty\)</td>
|
||
|
|
<td class="org-right">722672</td>
|
||
|
|
<td class="org-right">-11.0229208360228</td>
|
||
|
|
<td class="org-right">498</td>
|
||
|
|
<td class="org-right">-5.40958049910186</td>
|
||
|
|
<td class="org-right">0.20375984</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">ExFCI</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">-11.02347855</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-5.40960365</td>
|
||
|
|
<td class="org-right">0.20427125</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="c2-dz-bfd.png" alt="c2-dz-bfd.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><a id="orgde95547"></a>QMC<br />
|
||
|
|
<div class="outline-text-5" id="text-2-2-1-4">
|
||
|
|
<table id="org8f2b29f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">C<sub>2</sub></th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right">C</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
||
|
|
<th scope="col" class="org-right">Error</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
||
|
|
<th scope="col" class="org-right">Error</th>
|
||
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">22</td>
|
||
|
|
<td class="org-right">-5.4167052434</td>
|
||
|
|
<td class="org-right">0.0000222156</td>
|
||
|
|
<td class="org-right">-10.833410 - NA</td>
|
||
|
|
<td class="org-right">sqrt(9.8706577e-10 + NA<sup>2</sup>)</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">9</td>
|
||
|
|
<td class="org-right">-5.4165906853</td>
|
||
|
|
<td class="org-right">0.0000221124</td>
|
||
|
|
<td class="org-right">-10.833181 - NA</td>
|
||
|
|
<td class="org-right">sqrt(9.7791647e-10 + NA<sup>2</sup>)</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">21</td>
|
||
|
|
<td class="org-right">-5.4188382207</td>
|
||
|
|
<td class="org-right">0.0000229444</td>
|
||
|
|
<td class="org-right">-10.837676 - NA</td>
|
||
|
|
<td class="org-right">sqrt(1.0528910e-9 + NA<sup>2</sup>)</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">NA</td>
|
||
|
|
<td class="org-right">135</td>
|
||
|
|
<td class="org-right">-5.4223620093</td>
|
||
|
|
<td class="org-right">0.0000352887</td>
|
||
|
|
<td class="org-right">-10.844724 - NA</td>
|
||
|
|
<td class="org-right">sqrt(2.4905847e-9 + NA<sup>2</sup>)</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-right">52960</td>
|
||
|
|
<td class="org-right">-11.0820433720</td>
|
||
|
|
<td class="org-right">0.0002115860</td>
|
||
|
|
<td class="org-right">163</td>
|
||
|
|
<td class="org-right">-5.4269017472</td>
|
||
|
|
<td class="org-right">0.0000303835</td>
|
||
|
|
<td class="org-right">0.22823988</td>
|
||
|
|
<td class="org-right">2.1590495e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-right">104403</td>
|
||
|
|
<td class="org-right">-11.0881137121</td>
|
||
|
|
<td class="org-right">0.0002180137</td>
|
||
|
|
<td class="org-right">330</td>
|
||
|
|
<td class="org-right">-5.4297546085</td>
|
||
|
|
<td class="org-right">0.0000282413</td>
|
||
|
|
<td class="org-right">0.22860450</td>
|
||
|
|
<td class="org-right">2.2164186e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-right">408078</td>
|
||
|
|
<td class="org-right">-11.0919649694</td>
|
||
|
|
<td class="org-right">0.0002479501</td>
|
||
|
|
<td class="org-right">509</td>
|
||
|
|
<td class="org-right">-5.4319232617</td>
|
||
|
|
<td class="org-right">0.0000273252</td>
|
||
|
|
<td class="org-right">0.22811845</td>
|
||
|
|
<td class="org-right">2.5094339e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-right">822205</td>
|
||
|
|
<td class="org-right">-11.0912801356</td>
|
||
|
|
<td class="org-right">0.0003000786</td>
|
||
|
|
<td class="org-right">513</td>
|
||
|
|
<td class="org-right">-5.4320468517</td>
|
||
|
|
<td class="org-right">0.0000326056</td>
|
||
|
|
<td class="org-right">0.22718643</td>
|
||
|
|
<td class="org-right">3.0360075e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-right">703001</td>
|
||
|
|
<td class="org-right">-11.0910410057</td>
|
||
|
|
<td class="org-right">0.0002770448</td>
|
||
|
|
<td class="org-right">511</td>
|
||
|
|
<td class="org-right">-5.4319428879</td>
|
||
|
|
<td class="org-right">0.0000258094</td>
|
||
|
|
<td class="org-right">0.22715523</td>
|
||
|
|
<td class="org-right">2.7943885e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-right">715415</td>
|
||
|
|
<td class="org-right">-11.0914323663</td>
|
||
|
|
<td class="org-right">0.0002898056</td>
|
||
|
|
<td class="org-right">498</td>
|
||
|
|
<td class="org-right">-5.4318199101</td>
|
||
|
|
<td class="org-right">0.0000282036</td>
|
||
|
|
<td class="org-right">0.22779255</td>
|
||
|
|
<td class="org-right">2.9253747e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-right">1421782</td>
|
||
|
|
<td class="org-right">-11.0903763997</td>
|
||
|
|
<td class="org-right">0.0003034897</td>
|
||
|
|
<td class="org-right">498</td>
|
||
|
|
<td class="org-right">-5.4318044503</td>
|
||
|
|
<td class="org-right">0.0000339472</td>
|
||
|
|
<td class="org-right">0.22676750</td>
|
||
|
|
<td class="org-right">3.0726344e-4</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">inf</td>
|
||
|
|
<td class="org-right">722672</td>
|
||
|
|
<td class="org-right">-11.0906066753</td>
|
||
|
|
<td class="org-right">0.0002685622</td>
|
||
|
|
<td class="org-right">498</td>
|
||
|
|
<td class="org-right">-5.4317735738</td>
|
||
|
|
<td class="org-right">0.0000258448</td>
|
||
|
|
<td class="org-right">0.22705953</td>
|
||
|
|
<td class="org-right">2.7103794e-4</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="c2-dz-bfd-qmc.png" alt="c2-dz-bfd-qmc.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
|
||
|
|
<li><a id="org1799840"></a>Analyzis of coefficients<br />
|
||
|
|
<div class="outline-text-5" id="text-2-2-1-5">
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="./coefs-c2.png" alt="coefs-c2.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
</ol>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
<div id="outline-container-orgb9b0265" class="outline-4">
|
||
|
|
<h4 id="orgb9b0265"><span class="section-number-4">2.2.2</span> cc-pVTZ-BFD</h4>
|
||
|
|
<div class="outline-text-4" id="text-2-2-2">
|
||
|
|
<pre class="example">
|
||
|
|
CARBON
|
||
|
|
S 9
|
||
|
|
1 0.051344 0.013991
|
||
|
|
2 0.102619 0.169852
|
||
|
|
3 0.205100 0.397529
|
||
|
|
4 0.409924 0.380369
|
||
|
|
5 0.819297 0.180113
|
||
|
|
6 1.637494 -0.033512
|
||
|
|
7 3.272791 -0.121499
|
||
|
|
8 6.541187 0.015176
|
||
|
|
9 13.073594 -0.000705
|
||
|
|
S 1
|
||
|
|
1 0.921552 1.000000
|
||
|
|
S 1
|
||
|
|
1 0.132800 1.000000
|
||
|
|
P 9
|
||
|
|
1 0.029281 0.001787
|
||
|
|
2 0.058547 0.050426
|
||
|
|
3 0.117063 0.191634
|
||
|
|
4 0.234064 0.302667
|
||
|
|
5 0.468003 0.289868
|
||
|
|
6 0.935757 0.210979
|
||
|
|
7 1.871016 0.112024
|
||
|
|
8 3.741035 0.054425
|
||
|
|
9 7.480076 0.021931
|
||
|
|
P 1
|
||
|
|
1 0.126772 1.000000
|
||
|
|
P 1
|
||
|
|
1 0.376742 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.329486 1.000000
|
||
|
|
D 1
|
||
|
|
1 1.141611 1.000000
|
||
|
|
F 1
|
||
|
|
1 0.773485 1.000000
|
||
|
|
|
||
|
|
</pre>
|
||
|
|
<p>
|
||
|
|
68 AOs, 58 MOs
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
<ol class="org-ol">
|
||
|
|
<li><a id="org5ed67ae"></a>HF energy:<br />
|
||
|
|
<div class="outline-text-5" id="text-2-2-2-1">
|
||
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
</colgroup>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">C2</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">C</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><a id="org4b9169a"></a>i-FCIQMC dissociation energy: 139.69(8) kcal/mol = 0.2226(1) au<br /></li>
|
||
|
|
<li><a id="org062080d"></a>CIPSI with natural orbitals<br />
|
||
|
|
<div class="outline-text-5" id="text-2-2-2-3">
|
||
|
|
<table id="org7afd803" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-left">C<sub>2</sub></th>
|
||
|
|
<th scope="col" class="org-left"> </th>
|
||
|
|
<th scope="col" class="org-right">C</th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-left"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-left">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-left">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-left">E<sub>atomization</sub></th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">17</td>
|
||
|
|
<td class="org-right">-5.41553696548016</td>
|
||
|
|
<td class="org-left">-10.831074 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">17</td>
|
||
|
|
<td class="org-right">-5.41613005236001</td>
|
||
|
|
<td class="org-left">-10.832260 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">38</td>
|
||
|
|
<td class="org-right">-5.42137104699040</td>
|
||
|
|
<td class="org-left">-10.842742 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">138</td>
|
||
|
|
<td class="org-right">-5.42636764143841</td>
|
||
|
|
<td class="org-left">-10.852735 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">270</td>
|
||
|
|
<td class="org-right">-5.42679122653394</td>
|
||
|
|
<td class="org-left">-10.853582 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">528</td>
|
||
|
|
<td class="org-right">-5.42639163352912</td>
|
||
|
|
<td class="org-left">-10.852783 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">1077</td>
|
||
|
|
<td class="org-right">-5.42634487557905</td>
|
||
|
|
<td class="org-left">-10.852690 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">1034</td>
|
||
|
|
<td class="org-right">-5.42684001117528</td>
|
||
|
|
<td class="org-left">-10.853680 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">2172</td>
|
||
|
|
<td class="org-right">-5.42757813990369</td>
|
||
|
|
<td class="org-left">-10.855156 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">2160</td>
|
||
|
|
<td class="org-right">-5.42782845289081</td>
|
||
|
|
<td class="org-left">-10.855657 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">2166</td>
|
||
|
|
<td class="org-right">-5.42790762317720</td>
|
||
|
|
<td class="org-left">-10.855815 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">\(\infty\)</td>
|
||
|
|
<td class="org-left">722672</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-right">2156</td>
|
||
|
|
<td class="org-right">-5.42791084828515</td>
|
||
|
|
<td class="org-left">-10.855822 - NA</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">ExFCI</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">-11.02343265</td>
|
||
|
|
<td class="org-right"> </td>
|
||
|
|
<td class="org-right">-5.42800915</td>
|
||
|
|
<td class="org-left">0.16741435</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
|
||
|
|
|
||
|
|
<div class="figure">
|
||
|
|
<p><img src="c2-tz-bfd.png" alt="c2-tz-bfd.png" />
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
</ol>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
<div id="outline-container-orgbb6b667" class="outline-4">
|
||
|
|
<h4 id="orgbb6b667"><span class="section-number-4">2.2.3</span> cc-pVQZ-BFD</h4>
|
||
|
|
<div class="outline-text-4" id="text-2-2-3">
|
||
|
|
<pre class="example">
|
||
|
|
CARBON
|
||
|
|
S 9
|
||
|
|
1 0.051344 0.013991
|
||
|
|
2 0.102619 0.169852
|
||
|
|
3 0.205100 0.397529
|
||
|
|
4 0.409924 0.380369
|
||
|
|
5 0.819297 0.180113
|
||
|
|
6 1.637494 -0.033512
|
||
|
|
7 3.272791 -0.121499
|
||
|
|
8 6.541187 0.015176
|
||
|
|
9 13.073594 -0.000705
|
||
|
|
S 1
|
||
|
|
1 0.109576 1.000000
|
||
|
|
S 1
|
||
|
|
1 0.846879 1.000000
|
||
|
|
S 1
|
||
|
|
1 0.269659 1.000000
|
||
|
|
P 9
|
||
|
|
1 0.029281 0.001787
|
||
|
|
2 0.058547 0.050426
|
||
|
|
3 0.117063 0.191634
|
||
|
|
4 0.234064 0.302667
|
||
|
|
5 0.468003 0.289868
|
||
|
|
6 0.935757 0.210979
|
||
|
|
7 1.871016 0.112024
|
||
|
|
8 3.741035 0.054425
|
||
|
|
9 7.480076 0.021931
|
||
|
|
P 1
|
||
|
|
1 0.105389 1.000000
|
||
|
|
P 1
|
||
|
|
1 0.313254 1.000000
|
||
|
|
P 1
|
||
|
|
1 0.804681 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.240171 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.684884 1.000000
|
||
|
|
D 1
|
||
|
|
1 2.013760 1.000000
|
||
|
|
F 1
|
||
|
|
1 0.457302 1.000000
|
||
|
|
F 1
|
||
|
|
1 1.324930 1.000000
|
||
|
|
G 1
|
||
|
|
1 1.034180 1.000000
|
||
|
|
|
||
|
|
</pre>
|
||
|
|
<p>
|
||
|
|
138 AOs, _ MOs
|
||
|
|
HF energy:
|
||
|
|
</p>
|
||
|
|
</div>
|
||
|
|
<ol class="org-ol">
|
||
|
|
<li><a id="org8db8987"></a>HF energy:<br />
|
||
|
|
<div class="outline-text-5" id="text-2-2-3-1">
|
||
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
</colgroup>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">C2</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-left">C</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
<li><a id="org97fb8e0"></a>CCSD(T) dissociation energy: ??? au<br /></li>
|
||
|
|
<li><a id="org1dcf522"></a>CIPSI with natural orbitals<br />
|
||
|
|
<div class="outline-text-5" id="text-2-2-3-3">
|
||
|
|
<table id="orgfcb0bf5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
|
|
||
|
|
|
||
|
|
<colgroup>
|
||
|
|
<col class="org-right" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-left" />
|
||
|
|
|
||
|
|
<col class="org-right" />
|
||
|
|
</colgroup>
|
||
|
|
<thead>
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
<th scope="col" class="org-left">C<sub>2</sub></th>
|
||
|
|
<th scope="col" class="org-left"> </th>
|
||
|
|
<th scope="col" class="org-left">C</th>
|
||
|
|
<th scope="col" class="org-left"> </th>
|
||
|
|
<th scope="col" class="org-right"> </th>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
||
|
|
<th scope="col" class="org-left">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-left">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-left">N<sub>det</sub></th>
|
||
|
|
<th scope="col" class="org-left">E(CIPSI)</th>
|
||
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
||
|
|
</tr>
|
||
|
|
</thead>
|
||
|
|
<tbody>
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.e-6</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.20</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.30</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.50</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">0.75</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.00</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">1.75</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">2.50</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">3.80</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">5.70</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">8.50</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">\(\infty\)</td>
|
||
|
|
<td class="org-left">722672</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-right">0.</td>
|
||
|
|
</tr>
|
||
|
|
|
||
|
|
<tr>
|
||
|
|
<td class="org-right">ExFCI</td>
|
||
|
|
<td class="org-left">NA</td>
|
||
|
|
<td class="org-left">-11.02343265</td>
|
||
|
|
<td class="org-left"> </td>
|
||
|
|
<td class="org-left">-5.40960365</td>
|
||
|
|
<td class="org-right">0.20422535</td>
|
||
|
|
</tr>
|
||
|
|
</tbody>
|
||
|
|
</table>
|
||
|
|
</div>
|
||
|
|
</li>
|
||
|
|
</ol>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
|
||
|
|
<div id="outline-container-orge5236ad" class="outline-3">
|
||
|
|
<h3 id="orge5236ad"><span class="section-number-3">2.3</span> All-electron</h3>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<div id="postamble" class="status">
|
||
|
|
<p class="author">Author: Anthony Scemama</p>
|
||
|
|
<p class="date">Created: 2020-04-28 Tue 11:34</p>
|
||
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||
|
|
</div>
|
||
|
|
</body>
|
||
|
|
</html>
|