scemama/RSDFT-CIPSI-QMC
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RSDFT-CIPSI-QMC/Data/RSDFT-CIPSI.org

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Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
#+TITLE: RSDFT-CIPSI
Geometries are given in Angstrom.
Basis sets and pseudopotentials are given in GAMESS(US) format.
$$
\mu_i \approx \frac{1}{2} \frac{1.5^{i}}{1.5^3}
$$
* H_{2}O
Reference atomization energy : 0.371900 au
** XYZ file
Same Geometry as in doi:10.1063/1.4947093
#+begin_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
#+end_example
Nuclear repulsion energy : 6.983610526929691
** Pseudopotential
#+begin_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
#+end_example
*** cc-pVDZ-BFD
#+begin_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
#+end_example
24 AOs, 23 MOs
**** HF energy:
| H2O | -16.94804007785208 |
| H | -0.4990452313322324 |
| O | -15.70594174131179 |
**** CCSD(T) dissociation energy: 0.333219 au
**** CIPSI with natural orbitals
Added C2
2020-04-27 02:11:06 +02:00
#+NAME:h2o-dz-bfd
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
| | H_{2}O | | H | | O | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|----------+--------+-------------------+------+--------------------+-------+-------------------+--------------|
| 1.e-6 | 11 | -17.2464827355670 | 1 | -0.497462910963732 | 32 | -15.8926592152696 | 0.35889770 |
| 0.20 | 23 | -17.2454472136151 | 1 | -0.497675271883671 | 18 | -15.8906553675359 | 0.35944130 |
| 0.30 | 53 | -17.2531752249923 | 1 | -0.500020054995876 | 22 | -15.8991860505193 | 0.35394906 |
| 0.50 | 1442 | -17.2627954176401 | 1 | -0.502301769176686 | 95 | -15.9113115088349 | 0.34688037 |
| 0.75 | 3213 | -17.2608600031439 | 1 | -0.501902392897537 | 431 | -15.9125649495245 | 0.34449027 |
| 1.00 | 6743 | -17.2526327790576 | 1 | -0.500915129067989 | 571 | -15.9054097072708 | 0.34539281 |
| 1.75 | 54540 | -17.2227612803246 | 1 | -0.499556360741909 | 1064 | -15.8778827081260 | 0.34576585 |
| 2.50 | 51691 | -17.2017620477491 | 1 | -0.499220775536428 | 1879 | -15.8599672611832 | 0.34335324 |
| 3.80 | 103059 | -17.1841520428494 | 1 | -0.499087178764149 | 1846 | -15.8450343476922 | 0.34094334 |
| 5.70 | 102599 | -17.1743644569390 | 1 | -0.499054690526038 | 1944 | -15.8372541996167 | 0.33900088 |
| 8.50 | 101803 | -17.1692969615481 | 1 | -0.499047296040090 | 1943 | -15.8333886253435 | 0.33781374 |
| $\intfy$ | 200521 | -17.1644196532044 | 1 | -0.49904523 | 15699 | -15.8300247094224 | 0.33630448 |
| ExFCI | NA | -17.164669 | 1 | -0.49904523 | NA | -15.83002472 | 0.33655382 |
#+TBLFM: $8=(2.*$5+$7-$3)
Added C2
2020-04-27 02:11:06 +02:00
#+BEGIN_SRC gnuplot :var data=dz-bfd :output file :file h2o-dz-bfd.png
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
reset
set log x
set grid
set xrange [0.01:100]
set xtics 0.1
plot data u 1:8 w lp notitle
#+END_SRC
#+RESULTS:
[[file:dz-bfd.png]]
Added C2
2020-04-27 02:11:06 +02:00
**** QMC
#+NAME:h2o-dz-bfd-qmc
| | H_{2}O | | | | H | | | O | | | |
| $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | |
|-------+--------+--------+-------+------+---------------+--------------+------+--------+-------+--------------+--------------|
| 1.e-6 | 11 | | | 1 | -0.5000010174 | 0.0000172350 | | | | -1.0000020 | 2.4373971e-5 |
| 0.20 | 23 | | | 1 | -0.5000031727 | 0.0000098305 | | | | -1.0000063 | 1.3902426e-5 |
| 0.30 | 53 | | | 1 | -0.5000014039 | 0.0000201664 | | | | -1.0000028 | 2.8519596e-5 |
| 0.50 | 1442 | | | 1 | -0.4999990746 | 0.0000135287 | | | | -0.99999815 | 1.9132471e-5 |
| 0.75 | 3213 | | | 1 | -0.4999704651 | 0.0000123770 | | | | -0.99994093 | 1.7503721e-5 |
| 1.00 | 6743 | | | 1 | -0.4999828909 | 0.0000123869 | | | | -0.99996578 | 1.7517722e-5 |
| 1.75 | 54540 | | | 1 | -0.4999832501 | 0.0000118522 | | | | -0.99996650 | 1.6761542e-5 |
| 2.50 | 51691 | | | 1 | -0.5000182128 | 0.0000122194 | | | | -1.0000364 | 1.7280841e-5 |
| 3.80 | 103059 | | | 1 | -0.4999868144 | 0.0000178879 | | | | -0.99997363 | 2.5297311e-5 |
| 5.70 | 102599 | | | 1 | -0.5000137286 | 0.0000197492 | | | | -1.0000275 | 2.7929586e-5 |
| 8.50 | 101803 | | | 1 | -0.4999852648 | 0.0000097121 | | | | -0.99997053 | 1.3734984e-5 |
| inf | 200521 | | | 1 | -0.5000103856 | 0.0000211133 | | | | -1.0000208 | 2.9858715e-5 |
#+TBLFM: $11=(2.*$6+$9-$3) :: $12=sqrt(2.*$7*$7+$10*$10+$4*$4)
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
*** cc-pVTZ-BFD
#+begin_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
#+end_example
62 AOs, 55 MOs
**** HF energy:
| H2O | -16.95323238971265 |
| H | -0.4990429174703885 |
| O | -15.70800126366209 |
**** CCSD(T) dissociation energy: 0.359559 au
**** CIPSI with natural orbitals
Added C2
2020-04-27 02:11:06 +02:00
#+NAME: h2o-tz-bfd
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
| | H_{2}O | | H | | O | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|----------+---------+-------------------+------+--------------------+--------+-------------------+--------------+
| 1.e-6 | 23 | -17.2523870798208 | 1 | -0.497455949623173 | 56 | -15.8943418199011 | 0.36313336 |
| 0.20 | 23 | -17.2517850749956 | 1 | -0.497667829593971 | 44 | -15.8925846521328 | 0.36386476 |
| 0.30 | 219 | -17.2602989385967 | 1 | -0.500012863167701 | 44 | -15.9011337704962 | 0.35913944 |
| 0.50 | 1699 | -17.2712812851578 | 1 | -0.502296128041502 | 387 | -15.9149780380730 | 0.35171099 |
| 0.75 | 13362 | -17.2742507881653 | 1 | -0.501898409513286 | 1133 | -15.9199259292212 | 0.35052804 |
| 1.00 | 25673 | -17.2705814448750 | 1 | -0.500911996264451 | 2291 | -15.9169272791252 | 0.35183017 |
| 1.75 | 207475 | -17.2550176120029 | 1 | -0.499553910797633 | 9594 | -15.9020240076499 | 0.35388578 |
| 2.50 | 858123 | -17.2461435031256 | 1 | -0.499218425280479 | 21911 | -15.8938546433323 | 0.35385201 |
| 3.80 | 1621513 | -17.2393621693893 | 1 | -0.499084857864629 | 18329 | -15.8877260665965 | 0.35346639 |
| 5.70 | 1629655 | -17.2358436456985 | 1 | -0.499052375301986 | 21941 | -15.8850092841849 | 0.35272961 |
| 8.50 | 1643301 | -17.2339427191574 | 1 | -0.499044981913016 | 42217 | -15.8838759830564 | 0.35197677 |
| $\intfy$ | 1631982 | -17.2316182510754 | 1 | -0.499042917477163 | 282793 | -15.8825637842011 | 0.35096863 |
| ExFCI | | -17.23217115 | | -0.499042917477163 | | -15.88257866 | 0.35150666 |
#+TBLFM: $8=(2.*$5+$7-$3)
Added C2
2020-04-27 02:11:06 +02:00
#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd :output file :file h2o-tz-bfd.png
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
reset
set log x
set grid
set xrange [0.01:100]
set xtics 0.1
plot data u 1:8 w lp notitle
#+END_SRC
#+RESULTS:
Added C2
2020-04-27 02:11:06 +02:00
[[file:h2o-tz-bfd.png]]
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
*** cc-pVQZ-BFD
#+begin_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
#+end_example
139 AOs, 114 MOs
**** HF energy:
| H2O | -16.95323238971265 |
| H | -0.4999159485752356 |
| O | -15.70838239857190 |
**** CCSD(T) dissociation energy: ??? au
**** CIPSI with natural orbitals
Added C2
2020-04-27 02:11:06 +02:00
#+NAME:h2o-qz-bfd
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
| | H_{2}O | | H | | O | | | | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization | | | |
|----------+---------+-------------------+------+--------------------+---------+-------------------+--------------+---+---+---|
| 1.e-6 | | | 1 | -0.498770397586525 | 41 | -15.8945440099478 | -16.892085 | | | |
| 0.20 | | | 1 | -0.498943556678728 | 39 | -15.8927491298105 | -16.890636 | | | |
| 0.30 | | | 1 | -0.501238867081562 | 88 | -15.9015447645282 | -16.904022 | | | |
| 0.50 | | | 1 | -0.503289490954576 | 369 | -15.9156299499914 | -16.922209 | | | |
| 0.75 | | | 1 | -0.502729685060127 | 2152 | -15.9216014051348 | -16.927061 | | | |
| 1.00 | | | 1 | -0.501722057158799 | 4324 | -15.9193017992612 | -16.922746 | | | |
| 1.75 | | | 1 | -0.500400995599045 | 14431 | -15.9068519442068 | -16.907654 | | | |
| 2.50 | | | 1 | -0.500081369220756 | 30186 | -15.9011704544825 | -16.901333 | | | |
| 3.80 | | | 1 | -0.499955311987831 | 94180 | -15.8985952759131 | -16.898506 | | | |
Added C2
2020-04-27 02:11:06 +02:00
| 5.70 | 6846023 | -17.2565768115301 | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | 0.35884599 | | | |
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
| 8.50 | 6501453 | -17.2563271562921 | 1 | -0.499917882290281 | 94108 | -15.8976152329438 | 0.35887616 | | | |
| $\intfy$ | 6555322 | -17.2555127230293 | 1 | -0.499915948575730 | 1614219 | -15.8976190012628 | 0.35806182 | | | |
| ExFCI | | -17.25606450 | | -0.499915948575730 | | -15.89763971 | 0.35859289 | | | |
#+TBLFM: $8=(2.*$5+$7-$3)
Added C2
2020-04-27 02:11:06 +02:00
#+BEGIN_SRC gnuplot :var data=h2o-qz-bfd :output file :file h2o-qz-bfd.png
reset
set log x
set grid
set xrange [0.01:100]
set xtics 0.1
plot data u 1:8 w lp notitle
#+END_SRC
** All-electron
* C_{2}
Data taken from doi:10.1021/ct300504f
Reference atomization energy : 146.9(5) kcal/mol = 0.2341(8) au
** XYZ file
Same Geometry as in doi:10.1021/ct300504f
#+begin_example
2
C2
C 0. 0. -0.62125
C 0. 0. 0.62125
#+end_example
Nuclear repulsion energy : 6.814354426334003
** Pseudopotential
#+begin_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
#+end_example
*** cc-pVDZ-BFD
#+begin_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
#+end_example
28 AOs, 26 MOs
**** HF energy:
| C2 | -10.67893455005543 |
| C | -5.328989707682060 |
**** i-FCIQMC dissociation energy: 129.95(8) kcal/mol = 0.2071(1) au
**** CIPSI with natural orbitals
#+NAME:c2-dz-bfd
| | C_{2} | | C | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|----------+---------+-------------------+------+-------------------+--------------|
| 1.e-6 | | | 22 | -5.41505706988073 | -10.830114 |
| 0.20 | | | 9 | -5.41545184840256 | -10.830904 |
| 0.30 | | | 21 | -5.42042892115798 | -10.840858 |
| 0.50 | | | 135 | -5.42445651484712 | -10.848913 |
| 0.75 | | | 163 | -5.42281416310061 | -10.845628 |
| 1.00 | | | 330 | -5.42008673295876 | -10.840173 |
| 1.75 | 408078 | -11.0314740806244 | 509 | -5.41456475332999 | 0.20234457 |
| 2.50 | 822205 | -11.0291998069478 | 513 | -5.41233203015442 | 0.20453575 |
| 3.80 | 703001 | -11.0267092471890 | 511 | -5.41095120348554 | 0.20480684 |
| 5.70 | 715415 | -11.0251197032813 | 498 | -5.41028104327860 | 0.20455762 |
| 8.50 | 1421782 | -11.0243736638120 | 498 | -5.40994218754541 | 0.20448929 |
| $\intfy$ | 722672 | -11.0229208360228 | 498 | -5.40958049910186 | 0.20375984 |
| ExFCI | NA | -11.02347855 | | -5.40960365 | 0.20427125 |
#+TBLFM: $6=(2.*$5-$3)
#+BEGIN_SRC gnuplot :var data=c2-dz-bfd :output file :file c2-dz-bfd.png
reset
set log x
set grid
set xrange [0.01:100]
set xtics 0.1
plot data u 1:8 w lp notitle
#+END_SRC
#+RESULTS:
[[file:c2-dz-bfd.png]]
*** cc-pVTZ-BFD
#+begin_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
#+end_example
__ AOs, __ MOs
**** HF energy:
| C2 | |
| C | |
**** i-FCIQMC dissociation energy: 139.69(8) kcal/mol = 0.2226(1) au
**** CIPSI with natural orbitals
#+NAME: c2-tz-bfd
| | C_{2} | | C | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|----------+--------+--------------+------+-------------+--------------|
| 1.e-6 | | | | | 0. |
| 0.20 | | | | | 0. |
| 0.30 | | | | | 0. |
| 0.50 | | | | | 0. |
| 0.75 | | | | | 0. |
| 1.00 | | | | | 0. |
| 1.75 | | | | | 0. |
| 2.50 | | | | | 0. |
| 3.80 | | | | | 0. |
| 5.70 | | | | | 0. |
| 8.50 | | | | | 0. |
| $\intfy$ | 722672 | | | | 0. |
| ExFCI | NA | -11.02343265 | | -5.40960365 | 0.20422535 |
#+TBLFM: $8=(2.*$5+$7-$3)
#+BEGIN_SRC gnuplot :var data=c2-tz-bfd :output file :file c2-tz-bfd.png
reset
set log x
set grid
set xrange [0.01:100]
set xtics 0.1
plot data u 1:8 w lp notitle
#+END_SRC
#+RESULTS:
[[file:c2-tz-bfd.png]]
*** cc-pVQZ-BFD
#+begin_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
#+end_example
__ AOs, _ MOs
HF energy:
**** HF energy:
| C2 | |
| C | |
**** CCSD(T) dissociation energy: ??? au
**** CIPSI with natural orbitals
#+NAME:c2-qz-bfd
| | C_{2} | | C | | |
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|----------+--------+--------------+------+-------------+--------------|
| 1.e-6 | | | | | 0. |
| 0.20 | | | | | 0. |
| 0.30 | | | | | 0. |
| 0.50 | | | | | 0. |
| 0.75 | | | | | 0. |
| 1.00 | | | | | 0. |
| 1.75 | | | | | 0. |
| 2.50 | | | | | 0. |
| 3.80 | | | | | 0. |
| 5.70 | | | | | 0. |
| 8.50 | | | | | 0. |
| $\intfy$ | 722672 | | | | 0. |
| ExFCI | NA | -11.02343265 | | -5.40960365 | 0.20422535 |
#+TBLFM: $8=(2.*$5+$7-$3)
#+BEGIN_SRC gnuplot :var data=c2-dz-bfd :output file :file c2-qz-bfd.png
Data DZ/TZ-BFD
2020-04-26 01:41:24 +02:00
reset
set log x
set grid
set xrange [0.01:100]
set xtics 0.1
plot data u 1:8 w lp notitle
#+END_SRC
** All-electron
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