Added C2
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@ -98,7 +98,7 @@ $$
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**** CCSD(T) dissociation energy: 0.333219 au
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**** CIPSI with natural orbitals
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#+NAME:dz-bfd
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#+NAME:h2o-dz-bfd
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| | H_{2}O | | H | | O | | |
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| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
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|----------+--------+-------------------+------+--------------------+-------+-------------------+--------------|
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@ -117,7 +117,7 @@ $$
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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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#+BEGIN_SRC gnuplot :var data=dz-bfd :output file :file h2o-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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@ -128,6 +128,26 @@ $$
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#+RESULTS:
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[[file:dz-bfd.png]]
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**** QMC
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#+NAME:h2o-dz-bfd-qmc
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| | H_{2}O | | | | H | | | O | | | |
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| $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | |
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|-------+--------+--------+-------+------+---------------+--------------+------+--------+-------+--------------+--------------|
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| 1.e-6 | 11 | | | 1 | -0.5000010174 | 0.0000172350 | | | | -1.0000020 | 2.4373971e-5 |
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| 0.20 | 23 | | | 1 | -0.5000031727 | 0.0000098305 | | | | -1.0000063 | 1.3902426e-5 |
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| 0.30 | 53 | | | 1 | -0.5000014039 | 0.0000201664 | | | | -1.0000028 | 2.8519596e-5 |
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| 0.50 | 1442 | | | 1 | -0.4999990746 | 0.0000135287 | | | | -0.99999815 | 1.9132471e-5 |
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| 0.75 | 3213 | | | 1 | -0.4999704651 | 0.0000123770 | | | | -0.99994093 | 1.7503721e-5 |
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| 1.00 | 6743 | | | 1 | -0.4999828909 | 0.0000123869 | | | | -0.99996578 | 1.7517722e-5 |
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| 1.75 | 54540 | | | 1 | -0.4999832501 | 0.0000118522 | | | | -0.99996650 | 1.6761542e-5 |
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| 2.50 | 51691 | | | 1 | -0.5000182128 | 0.0000122194 | | | | -1.0000364 | 1.7280841e-5 |
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| 3.80 | 103059 | | | 1 | -0.4999868144 | 0.0000178879 | | | | -0.99997363 | 2.5297311e-5 |
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| 5.70 | 102599 | | | 1 | -0.5000137286 | 0.0000197492 | | | | -1.0000275 | 2.7929586e-5 |
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| 8.50 | 101803 | | | 1 | -0.4999852648 | 0.0000097121 | | | | -0.99997053 | 1.3734984e-5 |
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| inf | 200521 | | | 1 | -0.5000103856 | 0.0000211133 | | | | -1.0000208 | 2.9858715e-5 |
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#+TBLFM: $11=(2.*$6+$9-$3) :: $12=sqrt(2.*$7*$7+$10*$10+$4*$4)
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*** cc-pVTZ-BFD
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#+begin_example
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HYDROGEN
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@ -203,7 +223,7 @@ $$
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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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#+NAME: h2o-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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@ -222,7 +242,7 @@ $$
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| ExFCI | | -17.23217115 | | -0.499042917477163 | | -15.88257866 | 0.35150666 |
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#+TBLFM: $8=(2.*$5+$7-$3)
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#+BEGIN_SRC gnuplot :var data=tz-bfd :output file :file tz-bfd.png
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#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd :output file :file h2o-tz-bfd.png
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reset
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set log x
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set grid
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@ -232,7 +252,7 @@ $$
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#+END_SRC
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#+RESULTS:
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[[file:tz-bfd.png]]
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[[file:h2o-tz-bfd.png]]
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*** cc-pVQZ-BFD
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#+begin_example
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@ -322,7 +342,6 @@ $$
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#+end_example
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139 AOs, 114 MOs
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HF energy: -16.95555958505787
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**** HF energy:
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| H2O | -16.95323238971265 |
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| H | -0.4999159485752356 |
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@ -330,7 +349,7 @@ $$
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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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#+NAME:h2o-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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@ -343,13 +362,268 @@ $$
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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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| 5.70 | 6846023 | -17.2565768115301 | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | 0.35884599 | | | |
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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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#+BEGIN_SRC gnuplot :var data=h2o-qz-bfd :output file :file h2o-qz-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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* C_{2}
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Data taken from doi:10.1021/ct300504f
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Reference atomization energy : 146.9(5) kcal/mol = 0.2341(8) au
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** XYZ file
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Same Geometry as in doi:10.1021/ct300504f
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#+begin_example
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2
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C2
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C 0. 0. -0.62125
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C 0. 0. 0.62125
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#+end_example
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Nuclear repulsion energy : 6.814354426334003
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** Pseudopotential
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#+begin_example
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C GEN 2 1
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3
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4.00000000 1 8.35973821
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33.43895285 3 4.48361888
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-19.17537323 2 3.93831258
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1
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22.55164191 2 5.02991637
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#+end_example
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*** cc-pVDZ-BFD
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#+begin_example
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CARBON
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S 9
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1 0.051344 0.013991
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2 0.102619 0.169852
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3 0.205100 0.397529
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4 0.409924 0.380369
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5 0.819297 0.180113
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6 1.637494 -0.033512
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7 3.272791 -0.121499
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8 6.541187 0.015176
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9 13.073594 -0.000705
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S 1
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1 0.127852 1.000000
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P 9
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1 0.029281 0.001787
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2 0.058547 0.050426
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3 0.117063 0.191634
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4 0.234064 0.302667
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5 0.468003 0.289868
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6 0.935757 0.210979
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7 1.871016 0.112024
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8 3.741035 0.054425
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9 7.480076 0.021931
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P 1
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1 0.149161 1.000000
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D 1
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1 0.561160 1.000000
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#+end_example
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28 AOs, 26 MOs
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**** HF energy:
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| C2 | -10.67893455005543 |
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| C | -5.328989707682060 |
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**** i-FCIQMC dissociation energy: 129.95(8) kcal/mol = 0.2071(1) au
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**** CIPSI with natural orbitals
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#+NAME:c2-dz-bfd
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| | C_{2} | | C | | |
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| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
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|----------+---------+-------------------+------+-------------------+--------------|
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| 1.e-6 | | | 22 | -5.41505706988073 | -10.830114 |
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| 0.20 | | | 9 | -5.41545184840256 | -10.830904 |
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| 0.30 | | | 21 | -5.42042892115798 | -10.840858 |
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| 0.50 | | | 135 | -5.42445651484712 | -10.848913 |
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| 0.75 | | | 163 | -5.42281416310061 | -10.845628 |
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| 1.00 | | | 330 | -5.42008673295876 | -10.840173 |
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| 1.75 | 408078 | -11.0314740806244 | 509 | -5.41456475332999 | 0.20234457 |
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| 2.50 | 822205 | -11.0291998069478 | 513 | -5.41233203015442 | 0.20453575 |
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| 3.80 | 703001 | -11.0267092471890 | 511 | -5.41095120348554 | 0.20480684 |
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| 5.70 | 715415 | -11.0251197032813 | 498 | -5.41028104327860 | 0.20455762 |
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| 8.50 | 1421782 | -11.0243736638120 | 498 | -5.40994218754541 | 0.20448929 |
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| $\intfy$ | 722672 | -11.0229208360228 | 498 | -5.40958049910186 | 0.20375984 |
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| ExFCI | NA | -11.02347855 | | -5.40960365 | 0.20427125 |
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#+TBLFM: $6=(2.*$5-$3)
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#+BEGIN_SRC gnuplot :var data=c2-dz-bfd :output file :file c2-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:c2-dz-bfd.png]]
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*** cc-pVTZ-BFD
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#+begin_example
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CARBON
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S 9
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1 0.051344 0.013991
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2 0.102619 0.169852
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3 0.205100 0.397529
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4 0.409924 0.380369
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5 0.819297 0.180113
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6 1.637494 -0.033512
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7 3.272791 -0.121499
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8 6.541187 0.015176
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9 13.073594 -0.000705
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S 1
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1 0.921552 1.000000
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S 1
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1 0.132800 1.000000
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P 9
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1 0.029281 0.001787
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2 0.058547 0.050426
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3 0.117063 0.191634
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4 0.234064 0.302667
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5 0.468003 0.289868
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6 0.935757 0.210979
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7 1.871016 0.112024
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8 3.741035 0.054425
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9 7.480076 0.021931
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P 1
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1 0.126772 1.000000
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P 1
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1 0.376742 1.000000
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D 1
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1 0.329486 1.000000
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D 1
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1 1.141611 1.000000
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F 1
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1 0.773485 1.000000
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#+end_example
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__ AOs, __ MOs
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**** HF energy:
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| C2 | |
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| C | |
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**** i-FCIQMC dissociation energy: 139.69(8) kcal/mol = 0.2226(1) au
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**** CIPSI with natural orbitals
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#+NAME: c2-tz-bfd
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| | C_{2} | | C | | |
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| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
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|----------+--------+--------------+------+-------------+--------------|
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| 1.e-6 | | | | | 0. |
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| 0.20 | | | | | 0. |
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| 0.30 | | | | | 0. |
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| 0.50 | | | | | 0. |
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| 0.75 | | | | | 0. |
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| 1.00 | | | | | 0. |
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| 1.75 | | | | | 0. |
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| 2.50 | | | | | 0. |
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| 3.80 | | | | | 0. |
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| 5.70 | | | | | 0. |
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| 8.50 | | | | | 0. |
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| $\intfy$ | 722672 | | | | 0. |
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| ExFCI | NA | -11.02343265 | | -5.40960365 | 0.20422535 |
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#+TBLFM: $8=(2.*$5+$7-$3)
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#+BEGIN_SRC gnuplot :var data=c2-tz-bfd :output file :file c2-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:c2-tz-bfd.png]]
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*** cc-pVQZ-BFD
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#+begin_example
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CARBON
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S 9
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1 0.051344 0.013991
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2 0.102619 0.169852
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3 0.205100 0.397529
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4 0.409924 0.380369
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5 0.819297 0.180113
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6 1.637494 -0.033512
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7 3.272791 -0.121499
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8 6.541187 0.015176
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9 13.073594 -0.000705
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S 1
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1 0.109576 1.000000
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S 1
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1 0.846879 1.000000
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S 1
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1 0.269659 1.000000
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P 9
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1 0.029281 0.001787
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2 0.058547 0.050426
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3 0.117063 0.191634
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4 0.234064 0.302667
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5 0.468003 0.289868
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6 0.935757 0.210979
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7 1.871016 0.112024
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8 3.741035 0.054425
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9 7.480076 0.021931
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P 1
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1 0.105389 1.000000
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P 1
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1 0.313254 1.000000
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P 1
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1 0.804681 1.000000
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D 1
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1 0.240171 1.000000
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D 1
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1 0.684884 1.000000
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D 1
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1 2.013760 1.000000
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F 1
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1 0.457302 1.000000
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F 1
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1 1.324930 1.000000
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G 1
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1 1.034180 1.000000
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#+end_example
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__ AOs, _ MOs
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HF energy:
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**** HF energy:
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| C2 | |
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| C | |
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**** CCSD(T) dissociation energy: ??? au
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**** CIPSI with natural orbitals
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#+NAME:c2-qz-bfd
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| | C_{2} | | C | | |
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| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
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|----------+--------+--------------+------+-------------+--------------|
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| 1.e-6 | | | | | 0. |
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| 0.20 | | | | | 0. |
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| 0.30 | | | | | 0. |
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| 0.50 | | | | | 0. |
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| 0.75 | | | | | 0. |
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| 1.00 | | | | | 0. |
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| 1.75 | | | | | 0. |
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| 2.50 | | | | | 0. |
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| 3.80 | | | | | 0. |
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| 5.70 | | | | | 0. |
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| 8.50 | | | | | 0. |
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| $\intfy$ | 722672 | | | | 0. |
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| ExFCI | NA | -11.02343265 | | -5.40960365 | 0.20422535 |
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#+TBLFM: $8=(2.*$5+$7-$3)
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#+BEGIN_SRC gnuplot :var data=c2-dz-bfd :output file :file c2-qz-bfd.png
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reset
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set log x
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set grid
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