Data DZ/TZ-BFD
This commit is contained in:
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#+TITLE: RSDFT-CIPSI
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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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* H_{2}O
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Reference atomization energy : 0.371900 au
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** XYZ file
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Same Geometry as in doi:10.1063/1.4947093
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#+begin_example
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3
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Water from doi:10.1063/1.4947093
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O 0. 0. 0.
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H -0.756950272703377558 0. -0.585882234512562827
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H 0.756950272703377558 0. -0.585882234512562827
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#+end_example
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Nuclear repulsion energy : 6.983610526929691
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** Pseudopotential
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#+begin_example
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H GEN 0 0
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3
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1.00000000 1 4.47692410
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4.47692410 3 2.97636451
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-4.32112340 2 3.01841596
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O GEN 2 1
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3
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6.00000000 1 9.29793903
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55.78763416 3 8.86492204
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-38.81978498 2 8.62925665
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1
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38.41914135 2 8.71924452
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#+end_example
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*** cc-pVDZ-BFD
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#+begin_example
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HYDROGEN
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S 9
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1 0.013000 0.000706
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2 0.029900 -0.002119
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3 0.068770 0.057693
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4 0.158170 0.230695
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5 0.363792 0.277612
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6 0.836721 0.169833
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7 1.924458 0.097443
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8 4.426254 0.029966
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9 10.180385 -0.000452
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S 1
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1 0.170483 1.000000
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P 9
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1 0.003000 0.001242
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2 0.007800 -0.000913
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3 0.020281 -0.000054
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4 0.052730 -0.000238
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5 0.137097 -0.011530
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6 0.356451 -0.018235
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7 0.926774 -0.013929
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8 2.409612 -0.009395
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9 6.264991 -0.000347
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OXYGEN
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S 9
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1 0.125346 0.055741
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2 0.268022 0.304848
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3 0.573098 0.453752
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4 1.225429 0.295926
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5 2.620277 0.019567
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6 5.602818 -0.128627
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7 11.980245 0.012024
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8 25.616801 0.000407
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9 54.775216 -0.000076
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S 1
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1 0.258551 1.000000
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P 9
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1 0.083598 0.044958
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2 0.167017 0.150175
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3 0.333673 0.255999
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4 0.666627 0.281879
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5 1.331816 0.242835
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6 2.660761 0.161134
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7 5.315785 0.082308
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8 10.620108 0.039899
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9 21.217318 0.004679
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P 1
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1 0.267865 1.000000
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D 1
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1 1.232753 1.000000
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#+end_example
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24 AOs, 23 MOs
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**** HF energy:
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| H2O | -16.94804007785208 |
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| H | -0.4990452313322324 |
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| O | -15.70594174131179 |
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**** CCSD(T) dissociation energy: 0.333219 au
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**** CIPSI with natural orbitals
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#+NAME:dz-bfd
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| | H_{2}O | | H | | O | | |
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| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
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|----------+--------+-------------------+------+--------------------+-------+-------------------+--------------|
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| 1.e-6 | 11 | -17.2464827355670 | 1 | -0.497462910963732 | 32 | -15.8926592152696 | 0.35889770 |
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| 0.20 | 23 | -17.2454472136151 | 1 | -0.497675271883671 | 18 | -15.8906553675359 | 0.35944130 |
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| 0.30 | 53 | -17.2531752249923 | 1 | -0.500020054995876 | 22 | -15.8991860505193 | 0.35394906 |
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| 0.50 | 1442 | -17.2627954176401 | 1 | -0.502301769176686 | 95 | -15.9113115088349 | 0.34688037 |
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| 0.75 | 3213 | -17.2608600031439 | 1 | -0.501902392897537 | 431 | -15.9125649495245 | 0.34449027 |
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| 1.00 | 6743 | -17.2526327790576 | 1 | -0.500915129067989 | 571 | -15.9054097072708 | 0.34539281 |
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| 1.75 | 54540 | -17.2227612803246 | 1 | -0.499556360741909 | 1064 | -15.8778827081260 | 0.34576585 |
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| 2.50 | 51691 | -17.2017620477491 | 1 | -0.499220775536428 | 1879 | -15.8599672611832 | 0.34335324 |
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| 3.80 | 103059 | -17.1841520428494 | 1 | -0.499087178764149 | 1846 | -15.8450343476922 | 0.34094334 |
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| 5.70 | 102599 | -17.1743644569390 | 1 | -0.499054690526038 | 1944 | -15.8372541996167 | 0.33900088 |
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| 8.50 | 101803 | -17.1692969615481 | 1 | -0.499047296040090 | 1943 | -15.8333886253435 | 0.33781374 |
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| $\intfy$ | 200521 | -17.1644196532044 | 1 | -0.49904523 | 15699 | -15.8300247094224 | 0.33630448 |
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| ExFCI | NA | -17.164669 | 1 | -0.49904523 | NA | -15.83002472 | 0.33655382 |
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#+TBLFM: $8=(2.*$5+$7-$3)
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#+BEGIN_SRC gnuplot :var data=dz-bfd :output file :file dz-bfd.png
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reset
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set log x
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set grid
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set xrange [0.01:100]
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set xtics 0.1
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plot data u 1:8 w lp notitle
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#+END_SRC
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#+RESULTS:
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[[file:dz-bfd.png]]
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*** cc-pVTZ-BFD
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#+begin_example
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HYDROGEN
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S 9
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1 0.013000 0.000706
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2 0.029900 -0.002119
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3 0.068770 0.057693
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4 0.158170 0.230695
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5 0.363792 0.277612
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6 0.836721 0.169833
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7 1.924458 0.097443
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8 4.426254 0.029966
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9 10.180385 -0.000452
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S 1
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1 0.170654 1.000000
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P 9
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1 0.003000 0.001242
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2 0.007800 -0.000913
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3 0.020281 -0.000054
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4 0.052730 -0.000238
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5 0.137097 -0.011530
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6 0.356451 -0.018235
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7 0.926774 -0.013929
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8 2.409612 -0.009395
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9 6.264991 -0.000347
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P 1
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1 0.495357 1.000000
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D 1
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1 0.955745 1.000000
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OXYGEN
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S 9
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1 0.125346 0.055741
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2 0.268022 0.304848
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3 0.573098 0.453752
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4 1.225429 0.295926
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5 2.620277 0.019567
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6 5.602818 -0.128627
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7 11.980245 0.012024
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8 25.616801 0.000407
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9 54.775216 -0.000076
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S 1
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1 1.686633 1.000000
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S 1
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1 0.237997 1.000000
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P 9
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1 0.083598 0.044958
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2 0.167017 0.150175
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3 0.333673 0.255999
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4 0.666627 0.281879
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5 1.331816 0.242835
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6 2.660761 0.161134
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7 5.315785 0.082308
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8 10.620108 0.039899
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9 21.217318 0.004679
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P 1
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1 0.184696 1.000000
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P 1
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1 0.600621 1.000000
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D 1
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1 0.669340 1.000000
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D 1
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1 2.404278 1.000000
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F 1
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1 1.423104 1.000000
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#+end_example
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62 AOs, 55 MOs
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**** HF energy:
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| H2O | -16.95323238971265 |
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| H | -0.4990429174703885 |
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| O | -15.70800126366209 |
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**** CCSD(T) dissociation energy: 0.359559 au
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**** CIPSI with natural orbitals
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#+NAME: tz-bfd
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| | H_{2}O | | H | | O | | |
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| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
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|----------+---------+-------------------+------+--------------------+--------+-------------------+--------------+
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| 1.e-6 | 23 | -17.2523870798208 | 1 | -0.497455949623173 | 56 | -15.8943418199011 | 0.36313336 |
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| 0.20 | 23 | -17.2517850749956 | 1 | -0.497667829593971 | 44 | -15.8925846521328 | 0.36386476 |
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| 0.30 | 219 | -17.2602989385967 | 1 | -0.500012863167701 | 44 | -15.9011337704962 | 0.35913944 |
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| 0.50 | 1699 | -17.2712812851578 | 1 | -0.502296128041502 | 387 | -15.9149780380730 | 0.35171099 |
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| 0.75 | 13362 | -17.2742507881653 | 1 | -0.501898409513286 | 1133 | -15.9199259292212 | 0.35052804 |
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| 1.00 | 25673 | -17.2705814448750 | 1 | -0.500911996264451 | 2291 | -15.9169272791252 | 0.35183017 |
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| 1.75 | 207475 | -17.2550176120029 | 1 | -0.499553910797633 | 9594 | -15.9020240076499 | 0.35388578 |
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| 2.50 | 858123 | -17.2461435031256 | 1 | -0.499218425280479 | 21911 | -15.8938546433323 | 0.35385201 |
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| 3.80 | 1621513 | -17.2393621693893 | 1 | -0.499084857864629 | 18329 | -15.8877260665965 | 0.35346639 |
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| 5.70 | 1629655 | -17.2358436456985 | 1 | -0.499052375301986 | 21941 | -15.8850092841849 | 0.35272961 |
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| 8.50 | 1643301 | -17.2339427191574 | 1 | -0.499044981913016 | 42217 | -15.8838759830564 | 0.35197677 |
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| $\intfy$ | 1631982 | -17.2316182510754 | 1 | -0.499042917477163 | 282793 | -15.8825637842011 | 0.35096863 |
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| ExFCI | | -17.23217115 | | -0.499042917477163 | | -15.88257866 | 0.35150666 |
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#+TBLFM: $8=(2.*$5+$7-$3)
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#+BEGIN_SRC gnuplot :var data=tz-bfd :output file :file tz-bfd.png
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reset
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set log x
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set grid
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set xrange [0.01:100]
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set xtics 0.1
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plot data u 1:8 w lp notitle
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#+END_SRC
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#+RESULTS:
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[[file:tz-bfd.png]]
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*** cc-pVQZ-BFD
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#+begin_example
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HYDROGEN
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S 9
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1 0.013000 0.000706
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2 0.029900 -0.002119
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3 0.068770 0.057693
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4 0.158170 0.230695
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5 0.363792 0.277612
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6 0.836721 0.169833
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7 1.924458 0.097443
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8 4.426254 0.029966
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9 10.180385 -0.000452
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S 1
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1 0.120599 1.000000
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S 1
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1 0.404783 1.000000
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S 1
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1 0.715129 1.000000
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P 9
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1 0.003000 0.001242
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2 0.007800 -0.000913
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3 0.020281 -0.000054
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4 0.052730 -0.000238
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5 0.137097 -0.011530
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6 0.356451 -0.018235
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7 0.926774 -0.013929
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8 2.409612 -0.009395
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9 6.264991 -0.000347
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P 1
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1 0.774536 1.000000
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P 1
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1 0.263038 1.000000
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D 1
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1 2.315883 1.000000
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D 1
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1 0.636656 1.000000
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F 1
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1 1.130819 1.000000
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OXYGEN
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S 9
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1 0.125346 0.055741
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2 0.268022 0.304848
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3 0.573098 0.453752
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4 1.225429 0.295926
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5 2.620277 0.019567
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6 5.602818 -0.128627
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7 11.980245 0.012024
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8 25.616801 0.000407
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9 54.775216 -0.000076
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S 1
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1 0.224380 1.000000
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S 1
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1 0.843157 1.000000
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S 1
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1 1.351771 1.000000
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P 9
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1 0.083598 0.044958
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2 0.167017 0.150175
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3 0.333673 0.255999
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4 0.666627 0.281879
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5 1.331816 0.242835
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6 2.660761 0.161134
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7 5.315785 0.082308
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8 10.620108 0.039899
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9 21.217318 0.004679
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P 1
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1 0.148562 1.000000
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P 1
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1 0.452364 1.000000
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P 1
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1 1.106737 1.000000
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D 1
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1 0.455711 1.000000
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D 1
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1 1.344331 1.000000
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D 1
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1 4.008867 1.000000
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F 1
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1 0.876289 1.000000
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F 1
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1 2.763115 1.000000
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G 1
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1 1.759081 1.000000
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#+end_example
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139 AOs, 114 MOs
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HF energy: -16.95555958505787
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**** HF energy:
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| H2O | -16.95323238971265 |
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| H | -0.4999159485752356 |
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| O | -15.70838239857190 |
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**** CCSD(T) dissociation energy: ??? au
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**** CIPSI with natural orbitals
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#+NAME:qz-bfd
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| | H_{2}O | | H | | O | | | | | |
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| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | | | |
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|----------+---------+-------------------+------+--------------------+---------+-------------------+--------------+---+---+---|
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| 1.e-6 | | | 1 | -0.498770397586525 | 41 | -15.8945440099478 | -16.892085 | | | |
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| 0.20 | | | 1 | -0.498943556678728 | 39 | -15.8927491298105 | -16.890636 | | | |
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| 0.30 | | | 1 | -0.501238867081562 | 88 | -15.9015447645282 | -16.904022 | | | |
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| 0.50 | | | 1 | -0.503289490954576 | 369 | -15.9156299499914 | -16.922209 | | | |
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| 0.75 | | | 1 | -0.502729685060127 | 2152 | -15.9216014051348 | -16.927061 | | | |
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| 1.00 | | | 1 | -0.501722057158799 | 4324 | -15.9193017992612 | -16.922746 | | | |
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| 1.75 | | | 1 | -0.500400995599045 | 14431 | -15.9068519442068 | -16.907654 | | | |
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| 2.50 | | | 1 | -0.500081369220756 | 30186 | -15.9011704544825 | -16.901333 | | | |
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| 3.80 | | | 1 | -0.499955311987831 | 94180 | -15.8985952759131 | -16.898506 | | | |
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| 5.70 | | | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | -16.897731 | | | |
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| 8.50 | 6501453 | -17.2563271562921 | 1 | -0.499917882290281 | 94108 | -15.8976152329438 | 0.35887616 | | | |
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| $\intfy$ | 6555322 | -17.2555127230293 | 1 | -0.499915948575730 | 1614219 | -15.8976190012628 | 0.35806182 | | | |
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| ExFCI | | -17.25606450 | | -0.499915948575730 | | -15.89763971 | 0.35859289 | | | |
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#+TBLFM: $8=(2.*$5+$7-$3)
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#+BEGIN_SRC gnuplot :var data=dz-bfd :output file :file dz-bfd.png
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reset
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set log x
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set grid
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set xrange [0.01:100]
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set xtics 0.1
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plot data u 1:8 w lp notitle
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#+END_SRC
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** All-electron
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