Avec pdf
This commit is contained in:
parent
63c712a7cd
commit
ea3d75ba6f
@ -99,22 +99,22 @@ $$
|
||||
**** CIPSI with natural orbitals
|
||||
|
||||
#+NAME:h2o-dz-bfd
|
||||
| | 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 |
|
||||
| | 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 |
|
||||
| $\infty$ | 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)
|
||||
|
||||
#+BEGIN_SRC gnuplot :var data=h2o-dz-bfd :output file :file h2o-dz-bfd.png
|
||||
@ -179,7 +179,7 @@ $$
|
||||
| 3.80 | 103059 | -17.1707019945 | 1 | -0.49904523 | 1846 | -15.8339576594 | 0.33865388 |
|
||||
| 5.70 | 102599 | -17.1663719591 | 1 | -0.49904523 | 1944 | -15.8311365603 | 0.33714494 |
|
||||
| 8.50 | 101803 | -17.1648836325 | 1 | -0.49904523 | 1943 | -15.8300240953 | 0.33676908 |
|
||||
| $\intfy$ | 200521 | -17.1644196534 | 1 | -0.49904523 | 15699 | -15.8301288718 | 0.33620032 |
|
||||
| $\infty$ | 200521 | -17.1644196534 | 1 | -0.49904523 | 15699 | -15.8301288718 | 0.33620032 |
|
||||
| ExFCI | NA | -17.164669 | 1 | -0.49904523 | NA | -15.83002472 | 0.33655382 |
|
||||
#+TBLFM: $8=(2.*$5+$7-$3)
|
||||
|
||||
@ -273,22 +273,22 @@ $$
|
||||
**** CIPSI with natural orbitals
|
||||
|
||||
#+NAME: h2o-tz-bfd
|
||||
| | 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 |
|
||||
| | 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 |
|
||||
| $\infty$ | 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)
|
||||
|
||||
#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd :output file :file h2o-tz-bfd.png
|
||||
@ -306,22 +306,22 @@ $$
|
||||
**** ECMD
|
||||
|
||||
#+NAME:h2o-tz-bfd-ecmd
|
||||
| | H_{2}O | | H | | O | | |
|
||||
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|
||||
|----------+---------+----------------+------+---------------+--------+----------------+--------------|
|
||||
| 1.e-6 | 23 | -16.9474227226 | 1 | -0.4990429175 | 56 | -15.7018131902 | 0.24752370 |
|
||||
| 0.20 | 23 | -17.2261065833 | 1 | -0.4990429175 | 44 | -15.8890274854 | 0.33899326 |
|
||||
| 0.30 | 219 | -17.2347208976 | 1 | -0.4990429175 | 44 | -15.8852236174 | 0.35141145 |
|
||||
| 0.50 | 1699 | -17.2565233809 | 1 | -0.4990429175 | 387 | -15.8977227918 | 0.36071475 |
|
||||
| 0.75 | 13362 | -17.2763408603 | 1 | -0.4990429175 | 1133 | -15.9062325977 | 0.37202243 |
|
||||
| 1.00 | 25673 | -17.2765522162 | 1 | -0.4990429175 | 2291 | -15.9076662553 | 0.37080013 |
|
||||
| 1.75 | 207475 | -17.2553166617 | 1 | -0.4990429175 | 9594 | -15.8963737107 | 0.36085712 |
|
||||
| 2.50 | 858123 | -17.2436535008 | 1 | -0.4990429175 | 21911 | -15.8895990392 | 0.35596863 |
|
||||
| 3.80 | 1621513 | -17.2363656023 | 1 | -0.4990429175 | 18329 | -15.8850079618 | 0.35327181 |
|
||||
| 5.70 | 1629655 | -17.2333460576 | 1 | -0.4990429175 | 21941 | -15.8832438185 | 0.35201640 |
|
||||
| 8.50 | 1643301 | -17.2322131312 | 1 | -0.4990429175 | 42217 | -15.8827440572 | 0.35138324 |
|
||||
| $\intfy$ | 1631982 | -17.2316182511 | 1 | -0.4990429175 | 282793 | -15.8825637842 | 0.35096863 |
|
||||
| ExFCI | | -17.23217115 | | -0.4990429175 | | -15.88257866 | 0.35150666 |
|
||||
| | H_{2}O | | H | | O | | |
|
||||
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|
||||
|-------+---------+----------------+------+---------------+--------+----------------+--------------|
|
||||
| 1.e-6 | 23 | -16.9474227226 | 1 | -0.4990429175 | 56 | -15.7018131902 | 0.24752370 |
|
||||
| 0.20 | 23 | -17.2261065833 | 1 | -0.4990429175 | 44 | -15.8890274854 | 0.33899326 |
|
||||
| 0.30 | 219 | -17.2347208976 | 1 | -0.4990429175 | 44 | -15.8852236174 | 0.35141145 |
|
||||
| 0.50 | 1699 | -17.2565233809 | 1 | -0.4990429175 | 387 | -15.8977227918 | 0.36071475 |
|
||||
| 0.75 | 13362 | -17.2763408603 | 1 | -0.4990429175 | 1133 | -15.9062325977 | 0.37202243 |
|
||||
| 1.00 | 25673 | -17.2765522162 | 1 | -0.4990429175 | 2291 | -15.9076662553 | 0.37080013 |
|
||||
| 1.75 | 207475 | -17.2553166617 | 1 | -0.4990429175 | 9594 | -15.8963737107 | 0.36085712 |
|
||||
| 2.50 | 858123 | -17.2436535008 | 1 | -0.4990429175 | 21911 | -15.8895990392 | 0.35596863 |
|
||||
| 3.80 | 1621513 | -17.2363656023 | 1 | -0.4990429175 | 18329 | -15.8850079618 | 0.35327181 |
|
||||
| 5.70 | 1629655 | -17.2333460576 | 1 | -0.4990429175 | 21941 | -15.8832438185 | 0.35201640 |
|
||||
| 8.50 | 1643301 | -17.2322131312 | 1 | -0.4990429175 | 42217 | -15.8827440572 | 0.35138324 |
|
||||
| $\infty$ | 1631982 | -17.2316182511 | 1 | -0.4990429175 | 282793 | -15.8825637842 | 0.35096863 |
|
||||
| ExFCI | | -17.23217115 | | -0.4990429175 | | -15.88257866 | 0.35150666 |
|
||||
#+TBLFM: $8=(2.*$5+$7-$3)
|
||||
|
||||
#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd-ecmd :output file :file h2o-tz-bfd-ecmd.png
|
||||
@ -434,22 +434,22 @@ $$
|
||||
**** CIPSI with natural orbitals
|
||||
|
||||
#+NAME:h2o-qz-bfd
|
||||
| | 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 | | | |
|
||||
| 5.70 | 6849236 | -17.2565805594566 | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | 0.35884599 | | | |
|
||||
| 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 | | | |
|
||||
| | 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 | | | |
|
||||
| 5.70 | 6849236 | -17.2565805594566 | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | 0.35884599 | | | |
|
||||
| 8.50 | 6501453 | -17.2563271562921 | 1 | -0.499917882290281 | 94108 | -15.8976152329438 | 0.35887616 | | | |
|
||||
| $\infty$ | 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)
|
||||
|
||||
#+BEGIN_SRC gnuplot :var data=h2o-qz-bfd :output file :file h2o-qz-bfd.png
|
||||
@ -525,22 +525,22 @@ D 1
|
||||
**** 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 | 52960 | -11.0308445085580 | 163 | -5.42281416310061 | 0.18521618 |
|
||||
| 1.00 | 104403 | -11.0323357336759 | 330 | -5.42008673295876 | 0.19216227 |
|
||||
| 1.75 | 408078 | -11.0314245120875 | 509 | -5.41456475332999 | 0.20229501 |
|
||||
| 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 |
|
||||
| | 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 | 52960 | -11.0308445085580 | 163 | -5.42281416310061 | 0.18521618 |
|
||||
| 1.00 | 104403 | -11.0323357336759 | 330 | -5.42008673295876 | 0.19216227 |
|
||||
| 1.75 | 408078 | -11.0314245120875 | 509 | -5.41456475332999 | 0.20229501 |
|
||||
| 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 |
|
||||
| $\infty$ | 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
|
||||
@ -549,7 +549,7 @@ D 1
|
||||
set grid
|
||||
set xrange [0.01:100]
|
||||
set xtics 0.1
|
||||
plot data u 1:8 w lp notitle
|
||||
plot data u 1:6 w lp notitle
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS:
|
||||
@ -601,35 +601,35 @@ F 1
|
||||
**** 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 |
|
||||
| | 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. |
|
||||
| $\infty$ | 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
|
||||
# #+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 1:6 w lp notitle
|
||||
# #+END_SRC
|
||||
|
||||
#+RESULTS:
|
||||
[[file:c2-tz-bfd.png]]
|
||||
# #+RESULTS:
|
||||
# [[file:c2-tz-bfd.png]]
|
||||
|
||||
*** cc-pVQZ-BFD
|
||||
#+begin_example
|
||||
@ -689,32 +689,32 @@ G 1
|
||||
**** 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 |
|
||||
| | 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. |
|
||||
| $\infty$ | 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
|
||||
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
|
||||
# #+BEGIN_SRC gnuplot :var data=c2-qz-bfd :output file :file c2-qz-bfd.png
|
||||
# reset
|
||||
# set log x
|
||||
# set grid
|
||||
# set xrange [0.01:100]
|
||||
# set xtics 0.1
|
||||
# plot data u 1:6 w lp notitle
|
||||
# #+END_SRC
|
||||
|
||||
** All-electron
|
||||
|
||||
|
||||
BIN
Data/RSDFT-CIPSI.pdf
Normal file
BIN
Data/RSDFT-CIPSI.pdf
Normal file
Binary file not shown.
Loading…
Reference in New Issue
Block a user