Optimal mu data
This commit is contained in:
parent
8a1677edc5
commit
6d451550bf
@ -1905,82 +1905,82 @@ return result
|
||||
**** QMC with Jastrow
|
||||
***** Table
|
||||
#+NAME: dz-dmc-5.00
|
||||
| | Total E | | Delta E | | Reference | Error | |
|
||||
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|
||||
|---------+------------+----------+----------+----------+-----------+-------------------+--------------------|
|
||||
| Na | -0.182031 | 0.000014 | | | | | |
|
||||
| Li | -0.196327 | 0.000003 | | | | | |
|
||||
| Be | -1.006664 | 0.000023 | | | | | |
|
||||
| C | -5.431907 | 0.000095 | | | | | |
|
||||
| F | -24.194681 | 0.000375 | | | | | |
|
||||
| H | -0.500001 | 0.000005 | | | | | |
|
||||
| O | -15.900981 | 0.000287 | | | | | |
|
||||
| N | -9.798393 | 0.000165 | | | | | |
|
||||
| P | -6.472602 | 0.000169 | | | | | |
|
||||
| Si | -3.765070 | 0.000086 | | | | | |
|
||||
| Cl | -14.961838 | 0.000389 | | | | | |
|
||||
| S | -10.124174 | 0.000246 | | | | | |
|
||||
|---------+------------+----------+----------+----------+-----------+-------------------+--------------------|
|
||||
| BeH | -1.578740 | 0.000073 | 0.072075 | 0.000077 | 0.079400 | -4.596315 | 0.048049 |
|
||||
| C2H2 | -12.495567 | 0.000935 | 0.631751 | 0.000955 | 0.642400 | -6.682460 | 0.599080 |
|
||||
| C2H4 | -13.747247 | 0.001348 | 0.883430 | 0.001362 | 0.899000 | -9.770419 | 0.854619 |
|
||||
| C2H6 | -14.983154 | 0.001875 | 1.119336 | 0.001885 | 1.136900 | -11.021494 | 1.182746 |
|
||||
| CH | -6.063608 | 0.000221 | 0.131700 | 0.000241 | 0.133900 | -1.380442 | 0.151133 |
|
||||
| CH2_1A1 | -6.716850 | 0.000513 | 0.284942 | 0.000522 | 0.288900 | -2.483772 | 0.327298 |
|
||||
| CH2_3B1 | -6.731493 | 0.000407 | 0.299585 | 0.000418 | 0.304100 | -2.833394 | 0.262557 |
|
||||
| CH3 | -7.415403 | 0.000733 | 0.483494 | 0.000739 | 0.490800 | -4.584446 | 0.463978 |
|
||||
| CH3Cl | -22.512288 | 0.002038 | 0.618541 | 0.002077 | 0.631000 | -7.818214 | 1.303594 |
|
||||
| CH4 | -8.094119 | 0.000507 | 0.662210 | 0.000517 | 0.670300 | -5.076674 | 0.324265 |
|
||||
| CN | -15.511895 | 0.000794 | 0.281595 | 0.000817 | 0.288800 | -4.521172 | 0.512399 |
|
||||
| CO | -21.740734 | 0.000859 | 0.407845 | 0.000910 | 0.413700 | -3.673902 | 0.571331 |
|
||||
| CO2 | -37.835298 | 0.002356 | 0.601428 | 0.002427 | 0.621400 | -12.532638 | 1.522941 |
|
||||
| CS | -15.822427 | 0.001073 | 0.266345 | 0.001105 | 0.274000 | -4.803354 | 0.693625 |
|
||||
| Cl2 | -30.012216 | 0.001912 | 0.088540 | 0.002064 | 0.094000 | -3.426197 | 1.295187 |
|
||||
| ClF | -39.245174 | 0.002160 | 0.088654 | 0.002227 | 0.100100 | -7.182356 | 1.397462 |
|
||||
| ClO | -30.954136 | 0.001757 | 0.091317 | 0.001822 | 0.104700 | -8.398101 | 1.143378 |
|
||||
| F2 | -48.445320 | 0.002051 | 0.055957 | 0.002184 | 0.062200 | -3.917423 | 1.370273 |
|
||||
| H2CO | -22.916768 | 0.001622 | 0.583878 | 0.001650 | 0.596700 | -8.045842 | 1.035418 |
|
||||
| H2O | -17.258077 | 0.000196 | 0.357095 | 0.000348 | 0.371900 | -9.290509 | 0.218178 |
|
||||
| H2O2 | -33.210332 | 0.002973 | 0.408368 | 0.003028 | 0.429400 | -13.197551 | 1.900072 |
|
||||
| H2S | -11.410339 | 0.000216 | 0.286164 | 0.000328 | 0.292000 | -3.662245 | 0.205664 |
|
||||
| H3COH | -24.123165 | 0.003629 | 0.790274 | 0.003641 | 0.818700 | -17.837822 | 2.284937 |
|
||||
| H3CSH | -18.297173 | 0.002210 | 0.741090 | 0.002226 | 0.757000 | -9.983954 | 1.396599 |
|
||||
| HCN | -16.219231 | 0.001067 | 0.488930 | 0.001084 | 0.496900 | -5.001235 | 0.680359 |
|
||||
| HCO | -22.263419 | 0.001572 | 0.430530 | 0.001601 | 0.444700 | -8.891761 | 1.004345 |
|
||||
| HCl | -15.630285 | 0.000882 | 0.168446 | 0.000964 | 0.171000 | -1.602747 | 0.605229 |
|
||||
| HF | -24.908712 | 0.000747 | 0.214030 | 0.000835 | 0.226100 | -7.574232 | 0.524267 |
|
||||
| HOCl | -31.616639 | 0.002357 | 0.253819 | 0.002406 | 0.264700 | -6.827851 | 1.509663 |
|
||||
| Li2 | -0.431197 | 0.000014 | 0.038543 | 0.000015 | 0.038900 | -0.224216 | 0.009263 |
|
||||
| LiF | -24.607924 | 0.000805 | 0.216915 | 0.000888 | 0.222000 | -3.190759 | 0.557103 |
|
||||
| LiH | -0.788570 | 0.000027 | 0.092242 | 0.000028 | 0.092430 | -0.117848 | 0.017467 |
|
||||
| N2 | -19.949524 | 0.000705 | 0.352738 | 0.000778 | 0.364600 | -7.443594 | 0.488192 |
|
||||
| N2H4 | -22.228134 | 0.007080 | 0.631345 | 0.007088 | 0.699600 | -42.830414 | 4.447641 |
|
||||
| NH | -10.425639 | 0.000387 | 0.127246 | 0.000421 | 0.133500 | -3.924735 | 0.264033 |
|
||||
| NH2 | -11.079829 | 0.000701 | 0.281434 | 0.000720 | 0.290400 | -5.625967 | 0.451810 |
|
||||
| NH3 | -11.758725 | 0.000294 | 0.460330 | 0.000337 | 0.475500 | -9.519450 | 0.211690 |
|
||||
| NO | -25.931221 | 0.001273 | 0.231847 | 0.001315 | 0.244500 | -7.940176 | 0.825427 |
|
||||
| Na2 | -0.390449 | 0.000037 | 0.026388 | 0.000046 | 0.026800 | -0.258761 | 0.029155 |
|
||||
| NaCl | -15.303432 | 0.001280 | 0.159563 | 0.001338 | 0.157400 | 1.357367 | 0.839496 |
|
||||
| O2 | -31.985779 | 0.001232 | 0.183816 | 0.001359 | 0.192400 | -5.386395 | 0.852844 |
|
||||
| OH | -16.565232 | 0.000569 | 0.164250 | 0.000637 | 0.170200 | -3.733473 | 0.399660 |
|
||||
| P2 | -13.120376 | 0.001124 | 0.175172 | 0.001174 | 0.186000 | -6.794374 | 0.736836 |
|
||||
| PH2 | -7.711953 | 0.000628 | 0.239350 | 0.000651 | 0.244000 | -2.918033 | 0.408342 |
|
||||
| PH3 | -8.349229 | 0.000333 | 0.376626 | 0.000374 | 0.389000 | -7.764844 | 0.234377 |
|
||||
| S2 | -20.403220 | 0.001615 | 0.154872 | 0.001689 | 0.164000 | -5.727888 | 1.059555 |
|
||||
| SO | -26.208035 | 0.001912 | 0.182880 | 0.001949 | 0.200700 | -11.182322 | 1.223248 |
|
||||
| SO2 | -42.298542 | 0.003073 | 0.372405 | 0.003136 | 0.414400 | -26.352288 | 1.967774 |
|
||||
| Si2 | -7.645622 | 0.000477 | 0.115481 | 0.000507 | 0.121000 | -3.463014 | 0.318418 |
|
||||
| Si2H6 | -11.372804 | 0.001734 | 0.842660 | 0.001743 | 0.849000 | -3.978605 | 1.093720 |
|
||||
| SiH2_1A1 | -5.007868 | 0.000444 | 0.242796 | 0.000453 | 0.243000 | -0.127880 | 0.284098 |
|
||||
| SiH2_3B1 | -4.974600 | 0.000423 | 0.209528 | 0.000432 | 0.210000 | -0.295994 | 0.270890 |
|
||||
| SiH3 | -5.623635 | 0.000182 | 0.358563 | 0.000202 | 0.363000 | -2.784482 | 0.126517 |
|
||||
| SiH4 | -6.277334 | 0.000611 | 0.512261 | 0.000617 | 0.515000 | -1.718715 | 0.387297 |
|
||||
| SiO | -19.963125 | 0.001051 | 0.297073 | 0.001093 | 0.306700 | -6.040980 | 0.685650 |
|
||||
|---------+------------+----------+----------+----------+-----------+-------------------+--------------------|
|
||||
| | | | | | | 6.678565381818181 | 1.0746356754187478 |
|
||||
| | Total E | | Delta E | | Reference | Error | | Ndet |
|
||||
| | Hartree | | Hartree | | Hartree | kcal/mol | | |
|
||||
|---------+------------+----------+----------+----------+-----------+--------------------+-------------------|----------|
|
||||
| Na | -0.182031 | 0.000014 | | | | | | 20 |
|
||||
| Li | -0.196327 | 0.000003 | | | | | | 263 |
|
||||
| Be | -1.006664 | 0.000023 | | | | | | 6494 |
|
||||
| C | -5.431907 | 0.000095 | | | | | | 2062 |
|
||||
| F | -24.194681 | 0.000375 | | | | | | 1 |
|
||||
| H | -0.500001 | 0.000005 | | | | | | 1 |
|
||||
| O | -15.900981 | 0.000287 | | | | | | 541 |
|
||||
| N | -9.798393 | 0.000165 | | | | | | 1 |
|
||||
| P | -6.472602 | 0.000169 | | | | | | 2128 |
|
||||
| Si | -3.765070 | 0.000086 | | | | | | 887 |
|
||||
| Cl | -14.961838 | 0.000389 | | | | | | 4574 |
|
||||
| S | -10.124174 | 0.000246 | | | | | | 278 |
|
||||
|---------+------------+----------+----------+----------+-----------+--------------------+-------------------|----------|
|
||||
| BeH | -1.578740 | 0.000073 | 0.072075 | 0.000077 | 0.079400 | -4.596315 | 0.048049 | 233 |
|
||||
| C2H2 | -12.495567 | 0.000935 | 0.631751 | 0.000955 | 0.642400 | -6.682460 | 0.599080 | 6437284 |
|
||||
| C2H4 | -13.747247 | 0.001348 | 0.883430 | 0.001362 | 0.899000 | -9.770419 | 0.854619 | 10042908 |
|
||||
| C2H6 | -14.983154 | 0.001875 | 1.119336 | 0.001885 | 1.136900 | -11.021494 | 1.182746 | 15548822 |
|
||||
| CH | -6.063608 | 0.000221 | 0.131700 | 0.000241 | 0.133900 | -1.380442 | 0.151133 | 4563 |
|
||||
| CH2_1A1 | -6.716850 | 0.000513 | 0.284942 | 0.000522 | 0.288900 | -2.483772 | 0.327298 | 33173 |
|
||||
| CH2_3B1 | -6.731493 | 0.000407 | 0.299585 | 0.000418 | 0.304100 | -2.833394 | 0.262557 | 32666 |
|
||||
| CH3 | -7.415403 | 0.000733 | 0.483494 | 0.000739 | 0.490800 | -4.584446 | 0.463978 | 164563 |
|
||||
| CH3Cl | -22.512288 | 0.002038 | 0.618541 | 0.002077 | 0.631000 | -7.818214 | 1.303594 | 14867432 |
|
||||
| CH4 | -8.094119 | 0.000507 | 0.662210 | 0.000517 | 0.670300 | -5.076674 | 0.324265 | 1872343 |
|
||||
| CN | -15.511895 | 0.000794 | 0.281595 | 0.000817 | 0.288800 | -4.521172 | 0.512399 | 4111066 |
|
||||
| CO | -21.740734 | 0.000859 | 0.407845 | 0.000910 | 0.413700 | -3.673902 | 0.571331 | 3069921 |
|
||||
| CO2 | -37.835298 | 0.002356 | 0.601428 | 0.002427 | 0.621400 | -12.532638 | 1.522941 | 10668509 |
|
||||
| CS | -15.822427 | 0.001073 | 0.266345 | 0.001105 | 0.274000 | -4.803354 | 0.693625 | 4545205 |
|
||||
| Cl2 | -30.012216 | 0.001912 | 0.088540 | 0.002064 | 0.094000 | -3.426197 | 1.295187 | 10038408 |
|
||||
| ClF | -39.245174 | 0.002160 | 0.088654 | 0.002227 | 0.100100 | -7.182356 | 1.397462 | 12928114 |
|
||||
| ClO | -30.954136 | 0.001757 | 0.091317 | 0.001822 | 0.104700 | -8.398101 | 1.143378 | 12144026 |
|
||||
| F2 | -48.445320 | 0.002051 | 0.055957 | 0.002184 | 0.062200 | -3.917423 | 1.370273 | 5326459 |
|
||||
| H2CO | -22.916768 | 0.001622 | 0.583878 | 0.001650 | 0.596700 | -8.045842 | 1.035418 | 11136605 |
|
||||
| H2O | -17.258077 | 0.000196 | 0.357095 | 0.000348 | 0.371900 | -9.290509 | 0.218178 | 109105 |
|
||||
| H2O2 | -33.210332 | 0.002973 | 0.408368 | 0.003028 | 0.429400 | -13.197551 | 1.900072 | 10985101 |
|
||||
| H2S | -11.410339 | 0.000216 | 0.286164 | 0.000328 | 0.292000 | -3.662245 | 0.205664 | 256788 |
|
||||
| H3COH | -24.130840 | 0.000815 | 0.797949 | 0.000869 | 0.818700 | -13.021543 | 0.545607 | 17678584 |
|
||||
| H3CSH | -18.297173 | 0.002210 | 0.741090 | 0.002226 | 0.757000 | -9.983954 | 1.396599 | 16397010 |
|
||||
| HCN | -16.219231 | 0.001067 | 0.488930 | 0.001084 | 0.496900 | -5.001235 | 0.680359 | 5180719 |
|
||||
| HCO | -22.263419 | 0.001572 | 0.430530 | 0.001601 | 0.444700 | -8.891761 | 1.004345 | 12216859 |
|
||||
| HCl | -15.630285 | 0.000882 | 0.168446 | 0.000964 | 0.171000 | -1.602747 | 0.605229 | 97332 |
|
||||
| HF | -24.908712 | 0.000747 | 0.214030 | 0.000835 | 0.226100 | -7.574232 | 0.524267 | 27889 |
|
||||
| HOCl | -31.616639 | 0.002357 | 0.253819 | 0.002406 | 0.264700 | -6.827851 | 1.509663 | 17238463 |
|
||||
| Li2 | -0.431197 | 0.000014 | 0.038543 | 0.000015 | 0.038900 | -0.224216 | 0.009263 | 20 |
|
||||
| LiF | -24.607924 | 0.000805 | 0.216915 | 0.000888 | 0.222000 | -3.190759 | 0.557103 | 28554 |
|
||||
| LiH | -0.788570 | 0.000027 | 0.092242 | 0.000028 | 0.092430 | -0.117848 | 0.017467 | 42 |
|
||||
| N2 | -19.949524 | 0.000705 | 0.352738 | 0.000778 | 0.364600 | -7.443594 | 0.488192 | 1768856 |
|
||||
| N2H4 | -22.264424 | 0.000801 | 0.667636 | 0.000867 | 0.699600 | -20.057903 | 0.543954 | 14198240 |
|
||||
| NH | -10.425639 | 0.000387 | 0.127246 | 0.000421 | 0.133500 | -3.924735 | 0.264033 | 33361 |
|
||||
| NH2 | -11.079829 | 0.000701 | 0.281434 | 0.000720 | 0.290400 | -5.625967 | 0.451810 | 67055 |
|
||||
| NH3 | -11.758725 | 0.000294 | 0.460330 | 0.000337 | 0.475500 | -9.519450 | 0.211690 | 456987 |
|
||||
| NO | -25.931221 | 0.001273 | 0.231847 | 0.001315 | 0.244500 | -7.940176 | 0.825427 | 10368223 |
|
||||
| Na2 | -0.390449 | 0.000037 | 0.026388 | 0.000046 | 0.026800 | -0.258761 | 0.029155 | 42 |
|
||||
| NaCl | -15.303432 | 0.001280 | 0.159563 | 0.001338 | 0.157400 | 1.357367 | 0.839496 | 80657 |
|
||||
| O2 | -31.985779 | 0.001232 | 0.183816 | 0.001359 | 0.192400 | -5.386395 | 0.852844 | 11523007 |
|
||||
| OH | -16.565232 | 0.000569 | 0.164250 | 0.000637 | 0.170200 | -3.733473 | 0.399660 | 30153 |
|
||||
| P2 | -13.120376 | 0.001124 | 0.175172 | 0.001174 | 0.186000 | -6.794374 | 0.736836 | 6278737 |
|
||||
| PH2 | -7.711953 | 0.000628 | 0.239350 | 0.000651 | 0.244000 | -2.918033 | 0.408342 | 118456 |
|
||||
| PH3 | -8.349229 | 0.000333 | 0.376626 | 0.000374 | 0.389000 | -7.764844 | 0.234377 | 606056 |
|
||||
| S2 | -20.403220 | 0.001615 | 0.154872 | 0.001689 | 0.164000 | -5.727888 | 1.059555 | 11723081 |
|
||||
| SO | -26.208035 | 0.001912 | 0.182880 | 0.001949 | 0.200700 | -11.182322 | 1.223248 | 10576126 |
|
||||
| SO2 | -42.298542 | 0.003073 | 0.372405 | 0.003136 | 0.414400 | -26.352288 | 1.967774 | 10602735 |
|
||||
| Si2 | -7.645622 | 0.000477 | 0.115481 | 0.000507 | 0.121000 | -3.463014 | 0.318418 | 2061669 |
|
||||
| Si2H6 | -11.372804 | 0.001734 | 0.842660 | 0.001743 | 0.849000 | -3.978605 | 1.093720 | 12297841 |
|
||||
| SiH2_1A1 | -5.007868 | 0.000444 | 0.242796 | 0.000453 | 0.243000 | -0.127880 | 0.284098 | 32755 |
|
||||
| SiH2_3B1 | -4.974600 | 0.000423 | 0.209528 | 0.000432 | 0.210000 | -0.295994 | 0.270890 | 26983 |
|
||||
| SiH3 | -5.623635 | 0.000182 | 0.358563 | 0.000202 | 0.363000 | -2.784482 | 0.126517 | 418101 |
|
||||
| SiH4 | -6.277334 | 0.000611 | 0.512261 | 0.000617 | 0.515000 | -1.718715 | 0.387297 | 3474506 |
|
||||
| SiO | -19.963125 | 0.001051 | 0.297073 | 0.001093 | 0.306700 | -6.040980 | 0.685650 | 4210107 |
|
||||
|---------+------------+----------+----------+----------+-----------+--------------------+-------------------|----------|
|
||||
| | | | | | | 6.1769510181818195 | 0.843234317831311 | |
|
||||
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8='(org-sbe "maderrformula" (data @5$8..@>>$8) )
|
||||
|
||||
***** MAD = 6.68 +/- 1.07
|
||||
***** MAD = 6.18 +/- 0.84
|
||||
*** FCI
|
||||
**** CIPSI
|
||||
***** Table
|
||||
@ -2139,6 +2139,86 @@ return result
|
||||
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8='(org-sbe "maderrformula" (data @5$8..@>>$8) )
|
||||
|
||||
***** MAD = 7.38 +/- 1.08
|
||||
*** Optimal mu
|
||||
**** QMC with Jastrow
|
||||
***** Table
|
||||
#+NAME: dz-dmc-opt
|
||||
| | Total E | | Delta E | | Reference | Error | |
|
||||
| | Hartree | | Hartree | | Hartree | kcal/mol | |
|
||||
|---------+------------+----------+----------+----------+-----------+------------+----------|
|
||||
| Be | -1.007961 | 0.000022 | | | | | |
|
||||
| C | -5.432013 | 0.000206 | | | | | |
|
||||
| Cl | -14.962307 | 0.000512 | | | | | |
|
||||
| F | -24.194931 | 0.000739 | | | | | |
|
||||
| H | -0.500022 | 0.000032 | | | | | |
|
||||
| Li | -0.196348 | 0.000020 | | | | | |
|
||||
| N | -9.798642 | 0.000312 | | | | | |
|
||||
| Na | -0.182144 | 0.000028 | | | | | |
|
||||
| O | -15.901711 | 0.000538 | | | | | |
|
||||
| P | -6.472749 | 0.000369 | | | | | |
|
||||
| S | -10.124922 | 0.000382 | | | | | |
|
||||
| Si | -3.765137 | 0.000126 | | | | | |
|
||||
|---------+------------+----------+----------+----------+-----------+------------+----------|
|
||||
| BeH | -1.580513 | 0.000407 | 0.072529 | 0.000409 | 0.079400 | -4.311370 | 0.256387 |
|
||||
| C2H2 | -12.497801 | 0.001694 | 0.633731 | 0.001745 | 0.642400 | -5.440198 | 1.094694 |
|
||||
| C2H4 | -13.749665 | 0.003523 | 0.885550 | 0.003550 | 0.899000 | -8.440135 | 2.227440 |
|
||||
| C2H6 | -14.986262 | 0.003724 | 1.122103 | 0.003752 | 1.136900 | -9.285391 | 2.354431 |
|
||||
| CH | -6.064142 | 0.000457 | 0.132106 | 0.000503 | 0.133900 | -1.125627 | 0.315451 |
|
||||
| CH2_1A1 | -6.716895 | 0.001010 | 0.284838 | 0.001033 | 0.288900 | -2.549197 | 0.647975 |
|
||||
| CH2_3B1 | -6.731543 | 0.000876 | 0.299486 | 0.000903 | 0.304100 | -2.895331 | 0.566423 |
|
||||
| CH3 | -7.416233 | 0.000531 | 0.484153 | 0.000577 | 0.490800 | -4.170871 | 0.362191 |
|
||||
| CH3Cl | -22.512392 | 0.004245 | 0.618006 | 0.004282 | 0.631000 | -8.153865 | 2.687107 |
|
||||
| CH4 | -8.095023 | 0.000712 | 0.662922 | 0.000752 | 0.670300 | -4.629957 | 0.472087 |
|
||||
| CN | -15.513634 | 0.001488 | 0.282979 | 0.001535 | 0.288800 | -3.652924 | 0.962969 |
|
||||
| CO | -21.742290 | 0.001696 | 0.408566 | 0.001791 | 0.413700 | -3.221699 | 1.124128 |
|
||||
| CO2 | -37.838828 | 0.003554 | 0.603393 | 0.003719 | 0.621400 | -11.299824 | 2.333753 |
|
||||
| CS | -15.822821 | 0.002003 | 0.265886 | 0.002050 | 0.274000 | -5.091867 | 1.286186 |
|
||||
| Cl2 | -30.015283 | 0.004435 | 0.090669 | 0.004552 | 0.094000 | -2.090487 | 2.856457 |
|
||||
| ClF | -39.247103 | 0.002942 | 0.089865 | 0.003076 | 0.100100 | -6.422690 | 1.930437 |
|
||||
| ClO | -30.955721 | 0.003402 | 0.091703 | 0.003483 | 0.104700 | -8.155559 | 2.185336 |
|
||||
| F2 | -48.445326 | 0.004050 | 0.055463 | 0.004311 | 0.062200 | -4.227347 | 2.705486 |
|
||||
| H2CO | -22.917151 | 0.003311 | 0.583383 | 0.003361 | 0.596700 | -8.356802 | 2.109346 |
|
||||
| H2O | -17.259143 | 0.001461 | 0.357388 | 0.001558 | 0.371900 | -9.106676 | 0.977963 |
|
||||
| H2O2 | -33.212018 | 0.004669 | 0.408552 | 0.004792 | 0.429400 | -13.082140 | 3.007219 |
|
||||
| H2S | -11.410615 | 0.000390 | 0.285649 | 0.000550 | 0.292000 | -3.985504 | 0.345063 |
|
||||
| H3COH | -24.133288 | 0.002934 | 0.799476 | 0.002993 | 0.818700 | -12.063503 | 1.877998 |
|
||||
| H3CSH | -18.299331 | 0.004557 | 0.742307 | 0.004580 | 0.757000 | -9.219753 | 2.873830 |
|
||||
| HCN | -16.220753 | 0.001826 | 0.490076 | 0.001864 | 0.496900 | -4.282254 | 1.169659 |
|
||||
| HCO | -22.267303 | 0.003310 | 0.433557 | 0.003360 | 0.444700 | -6.992344 | 2.108338 |
|
||||
| HCl | -15.630371 | 0.001893 | 0.168042 | 0.001961 | 0.171000 | -1.855924 | 1.230837 |
|
||||
| HF | -24.910464 | 0.001192 | 0.215511 | 0.001403 | 0.226100 | -6.644641 | 0.880240 |
|
||||
| HOCl | -31.616696 | 0.004825 | 0.252656 | 0.004882 | 0.264700 | -7.557479 | 3.063281 |
|
||||
| Li2 | -0.431466 | 0.000036 | 0.038770 | 0.000054 | 0.038900 | -0.081451 | 0.033708 |
|
||||
| LiF | -24.608830 | 0.001551 | 0.217551 | 0.001718 | 0.222000 | -2.791729 | 1.078113 |
|
||||
| LiH | -0.788766 | 0.000031 | 0.092396 | 0.000049 | 0.092430 | -0.021586 | 0.030456 |
|
||||
| N2 | -19.952487 | 0.001049 | 0.355203 | 0.001221 | 0.364600 | -5.896962 | 0.765953 |
|
||||
| N2H4 | -22.269902 | 0.004250 | 0.672530 | 0.004297 | 0.699600 | -16.986696 | 2.696516 |
|
||||
| NH | -10.426484 | 0.000798 | 0.127820 | 0.000857 | 0.133500 | -3.564320 | 0.537853 |
|
||||
| NH2 | -11.080989 | 0.001362 | 0.282303 | 0.001399 | 0.290400 | -5.081011 | 0.877824 |
|
||||
| NH3 | -11.760519 | 0.000387 | 0.461811 | 0.000507 | 0.475500 | -8.589922 | 0.317897 |
|
||||
| NO | -25.934536 | 0.002075 | 0.234183 | 0.002166 | 0.244500 | -6.474334 | 1.359054 |
|
||||
| Na2 | -0.391093 | 0.000166 | 0.026804 | 0.000175 | 0.026800 | 0.002761 | 0.109755 |
|
||||
| NaCl | -15.311160 | 0.005178 | 0.166709 | 0.005204 | 0.157400 | 5.841616 | 3.265409 |
|
||||
| O2 | -31.985878 | 0.002795 | 0.182456 | 0.002995 | 0.192400 | -6.240085 | 1.879195 |
|
||||
| OH | -16.565762 | 0.001070 | 0.164028 | 0.001198 | 0.170200 | -3.872678 | 0.751627 |
|
||||
| P2 | -13.121588 | 0.002097 | 0.176090 | 0.002223 | 0.186000 | -6.218310 | 1.395203 |
|
||||
| PH2 | -7.712455 | 0.000806 | 0.239662 | 0.000889 | 0.244000 | -2.722138 | 0.557797 |
|
||||
| PH3 | -8.350324 | 0.001756 | 0.377509 | 0.001797 | 0.389000 | -7.210717 | 1.127629 |
|
||||
| S2 | -20.403404 | 0.003266 | 0.153560 | 0.003354 | 0.164000 | -6.551016 | 2.104848 |
|
||||
| SO | -26.212229 | 0.004822 | 0.185596 | 0.004867 | 0.200700 | -9.477911 | 3.054056 |
|
||||
| SO2 | -42.299896 | 0.006614 | 0.371552 | 0.006711 | 0.414400 | -26.887737 | 4.211488 |
|
||||
| Si2 | -7.645724 | 0.000950 | 0.115450 | 0.000983 | 0.121000 | -3.482806 | 0.616932 |
|
||||
| Si2H6 | -11.373082 | 0.003867 | 0.842676 | 0.003880 | 0.849000 | -3.968499 | 2.434911 |
|
||||
| SiH2_1A1 | -5.007910 | 0.000865 | 0.242729 | 0.000877 | 0.243000 | -0.169992 | 0.550061 |
|
||||
| SiH2_3B1 | -4.974640 | 0.000755 | 0.209459 | 0.000768 | 0.210000 | -0.339169 | 0.482194 |
|
||||
| SiH3 | -5.624316 | 0.001250 | 0.359113 | 0.001260 | 0.363000 | -2.439131 | 0.790661 |
|
||||
| SiH4 | -6.277691 | 0.000996 | 0.512466 | 0.001012 | 0.515000 | -1.589922 | 0.634946 |
|
||||
| SiO | -19.963415 | 0.001961 | 0.296567 | 0.002038 | 0.306700 | -6.358245 | 1.278712 |
|
||||
|---------+------------+----------+----------+----------+-----------+------------+----------|
|
||||
| | | | | | | 5.84 | 1.75 |
|
||||
#+TBLFM: @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8='(org-sbe "maderrformula" (data @5$8..@>>$8) )
|
||||
|
||||
***** MAD = 5.84 +/- 1.75
|
||||
** pVTZ, BFD
|
||||
*** CCSD(T)
|
||||
**** Table
|
||||
@ -4277,7 +4357,7 @@ for basis in ['dz', 'tz', 'qz']:
|
||||
:var qz_dmc_050=qz-dmc-0.50
|
||||
#+end_example
|
||||
|
||||
#+begin_src python :results output :session :exports both :file rsdft.csv :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_200=dz-cipsi-2.00 :var dz_cipsi_500=dz-cipsi-5.00 :var dz_cipsi_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_200=dz-dmc-2.00 :var dz_dmc_500=dz-dmc-5.00 :var dz_dmc_inf=dz-dmc-inf :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 :var cbs_shci=cbs-shci
|
||||
#+begin_src python :results output :session :exports both :file rsdft.csv :var dz_ccsdt=dz-ccsdt :var dz_pbe=dz-pbe :var dz_pbe0=dz-pbe0 :var dz_blyp=dz-blyp :var dz_b3lyp=dz-b3lyp :var dz_cipsi_000=dz-cipsi-0.00 :var dz_cipsi_025=dz-cipsi-0.25 :var dz_cipsi_050=dz-cipsi-0.50 :var dz_dmc_000=dz-dmc-0.00 :var dz_dmc_025=dz-dmc-0.25 :var dz_dmc_050=dz-dmc-0.50 :var dz_cipsi_100=dz-cipsi-1.00 :var dz_cipsi_200=dz-cipsi-2.00 :var dz_cipsi_500=dz-cipsi-5.00 :var dz_cipsi_inf=dz-cipsi-inf :var dz_dmc_100=dz-dmc-1.00 :var dz_dmc_200=dz-dmc-2.00 :var dz_dmc_500=dz-dmc-5.00 :var dz_dmc_inf=dz-dmc-inf :var dz_dmc_opt=dz-dmc-opt :var tz_ccsdt=tz-ccsdt :var tz_pbe=tz-pbe :var tz_pbe0=tz-pbe0 :var tz_blyp=tz-blyp :var tz_b3lyp=tz-b3lyp :var tz_cipsi_000=tz-cipsi-0.00 :var tz_cipsi_025=tz-cipsi-0.25 :var tz_cipsi_050=tz-cipsi-0.50 :var tz_dmc_000=tz-dmc-0.00 :var tz_dmc_025=tz-dmc-0.25 :var tz_dmc_050=tz-dmc-0.50 :var tz_cipsi_100=tz-cipsi-1.00 :var tz_dmc_100=tz-dmc-1.00 :var qz_ccsdt=qz-ccsdt :var qz_pbe=qz-pbe :var qz_pbe0=qz-pbe0 :var qz_blyp=qz-blyp :var qz_b3lyp=qz-b3lyp :var qz_cipsi_000=qz-cipsi-0.00 :var qz_cipsi_025=qz-cipsi-0.25 :var qz_cipsi_050=qz-cipsi-0.50 :var qz_dmc_000=qz-dmc-0.00 :var qz_dmc_025=qz-dmc-0.25 :var qz_dmc_050=qz-dmc-0.50 :var cbs_shci=cbs-shci
|
||||
|
||||
print("Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr,Ndet")
|
||||
|
||||
@ -4320,6 +4400,7 @@ data = [ (dz_ccsdt,"cc-pVDZ","CCSD(T)",None),
|
||||
(dz_dmc_200,"cc-pVDZ","DMC","2.00"),
|
||||
(dz_dmc_500,"cc-pVDZ","DMC","5.00"),
|
||||
(dz_dmc_inf,"cc-pVDZ","DMC","inf"),
|
||||
(dz_dmc_opt,"cc-pVDZ","DMC","opt"),
|
||||
(tz_ccsdt,"cc-pVTZ","CCSD(T)",None),
|
||||
(tz_pbe,"cc-pVTZ","PBE",None),
|
||||
(tz_pbe0,"cc-pVTZ","PBE0",None),
|
||||
@ -4937,32 +5018,82 @@ summary(raw_data)
|
||||
#+RESULTS:
|
||||
#+begin_example
|
||||
|
||||
Basis Method Mu Molecule TotalEnergy
|
||||
: 55 CIPSI :938 Min. :0.00 BeH : 45 Min. :-919.5146
|
||||
CBS : 67 DMC :938 1st Qu.:0.25 C2H2 : 45 1st Qu.: -22.9065
|
||||
cc-pVDZ:1273 B3LYP :201 Median :0.50 C2H4 : 45 Median : -14.9619
|
||||
cc-pVQZ: 737 BLYP :201 Mean : Inf C2H6 : 45 Mean : -20.6672
|
||||
cc-pVTZ: 871 CCSD(T):201 3rd Qu.:1.00 CH : 45 3rd Qu.: -6.7178
|
||||
PBE :201 Max. : Inf CH2_1A1: 45 Max. : -0.0226
|
||||
(Other):323 NA's :1127 (Other):2733 NA's :55
|
||||
TotalEnergyErr AtomizationEnergy AtomizationEnergyErr Ndet
|
||||
Min. :0.0000 Min. :0.0000 Min. :-75.1781 Min. : 0
|
||||
1st Qu.:0.0003 1st Qu.:0.1538 1st Qu.: -5.2901 1st Qu.: 24
|
||||
Median :0.0015 Median :0.2740 Median : 0.0002 Median : 773
|
||||
Mean :0.1538 Mean :0.3303 Mean : -3.6585 Mean : 1110089
|
||||
3rd Qu.:0.2530 3rd Qu.:0.4677 3rd Qu.: 0.0006 3rd Qu.: 51861
|
||||
Max. :1.1423 Max. :1.1520 Max. :198.3121 Max. :19555662
|
||||
NA's :1295 NA's :396 NA's :1331 NA's :1139
|
||||
ref ae.diff
|
||||
Min. :0.00000 Min. :-70.699
|
||||
1st Qu.:0.09243 1st Qu.: -5.075
|
||||
Median :0.24300 Median : 0.000
|
||||
Mean :0.29099 Mean : -3.067
|
||||
3rd Qu.:0.42940 3rd Qu.: 0.000
|
||||
Max. :1.13690 Max. : 12.632
|
||||
NA's :396
|
||||
Basis Method Mu Molecule
|
||||
: 55 DMC :1005 :1127 BeH : 46
|
||||
CBS : 67 CIPSI : 938 0.00 : 402 C2H2 : 46
|
||||
cc-pVDZ:1340 B3LYP : 201 0.25 : 402 C2H4 : 46
|
||||
cc-pVQZ: 737 BLYP : 201 0.50 : 402 C2H6 : 46
|
||||
cc-pVTZ: 871 CCSD(T): 201 1.00 : 268 CH : 46
|
||||
PBE : 201 2.00 : 134 CH2_1A1: 46
|
||||
(Other): 323 (Other): 335 (Other):2794
|
||||
TotalEnergy TotalEnergyErr AtomizationEnergy AtomizationEnergyErr
|
||||
Min. :-919.5146 Min. :0.0000 Min. :0.0000 Min. :-75.1781
|
||||
1st Qu.: -22.9064 1st Qu.:0.0003 1st Qu.:0.1543 1st Qu.: -4.9786
|
||||
Median : -14.9620 Median :0.0015 Median :0.2740 Median : 0.0002
|
||||
Mean : -20.5532 Mean :0.1480 Mean :0.3306 Mean : -3.5419
|
||||
3rd Qu.: -6.7178 3rd Qu.:0.2385 3rd Qu.:0.4679 3rd Qu.: 0.0007
|
||||
Max. : -0.0226 Max. :1.1423 Max. :1.1520 Max. :198.3121
|
||||
NA's :55 NA's :1295 NA's :408 NA's :1343
|
||||
Ndet ref ae.diff
|
||||
Min. : 0 Min. :0.00000 Min. :-70.699
|
||||
1st Qu.: 31 1st Qu.:0.09243 1st Qu.: -5.196
|
||||
Median : 899 Median :0.24300 Median : 0.000
|
||||
Mean : 1229087 Mean :0.29096 Mean : -3.109
|
||||
3rd Qu.: 78705 3rd Qu.:0.42940 3rd Qu.: 0.000
|
||||
Max. :19555662 Max. :1.13690 Max. : 12.632
|
||||
NA's :1139 NA's :408
|
||||
#+end_example
|
||||
|
||||
*** Overlap with Jastrow optimized wf
|
||||
#+begin_src R :results output :session *R* :exports both
|
||||
normalize <- function(x) {x / sqrt(sum(x^2))}
|
||||
FCI <- normalize(scan("coef_fci.dat"))
|
||||
mu_0 <- normalize(scan("coef_00.dat"))
|
||||
mu_025 <- normalize(scan("coef_25.dat"))
|
||||
mu_05 <- normalize(scan("coef_05.dat"))
|
||||
mu_1 <- normalize(scan("coef_10.dat"))
|
||||
mu_2 <- normalize(scan("coef_20.dat"))
|
||||
mu_5 <- normalize(scan("coef_50.dat"))
|
||||
mu_inf<- normalize(scan("coef_inf.dat"))
|
||||
jast <- normalize(scan("coef_jast.dat"))
|
||||
mat <- matrix( c(mu_0, mu_025, mu_05, mu_1, mu_2, mu_5, mu_inf, FCI, jast), nrow = length(FCI))
|
||||
x <- t(mat)%*%jast
|
||||
x
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_example
|
||||
|
||||
Read 5110 items
|
||||
|
||||
Read 5110 items
|
||||
|
||||
Read 5110 items
|
||||
|
||||
Read 5110 items
|
||||
|
||||
Read 5110 items
|
||||
|
||||
Read 5110 items
|
||||
|
||||
Read 5110 items
|
||||
|
||||
Read 5110 items
|
||||
|
||||
Read 5110 items
|
||||
|
||||
[,1]
|
||||
[1,] 0.9462236
|
||||
[2,] 0.9466957
|
||||
[3,] 0.9562485
|
||||
[4,] 0.9584139
|
||||
[5,] 0.9573543
|
||||
[6,] 0.9570250
|
||||
[7,] 0.9923257
|
||||
[8,] 0.9924144
|
||||
[9,] 1.0000000
|
||||
#+end_example
|
||||
|
||||
*** Optimal mu
|
||||
**** Table
|
||||
Find the optimal $\mu$ in cc-pVDZ for each molecule and atom, making
|
||||
@ -4971,7 +5102,7 @@ summary(raw_data)
|
||||
#+begin_src R :results output :exports both :session *R*
|
||||
rows <- list()
|
||||
j <- 0
|
||||
for (mol in levels(mu_opt$"Molecule") )
|
||||
for (mol in levels(ref$"Molecule") )
|
||||
{
|
||||
data <- subset(raw_data, (Method == "DMC" & Basis == "cc-pVDZ" & Molecule == mol))
|
||||
vdz = data["Mu"]
|
||||
@ -5002,74 +5133,74 @@ mu_opt
|
||||
#+RESULTS:
|
||||
#+begin_example
|
||||
|
||||
Molecule Mu TotalEnergy TotalEnergyErr
|
||||
1 Be 0.9607843 -1.0079615 2.171751e-05
|
||||
2 BeH 0.5625000 -1.5805129 4.067433e-04
|
||||
3 C 2.8461538 -5.4320134 2.060275e-04
|
||||
4 C2H2 2.1250000 -12.4978013 1.693933e-03
|
||||
5 C2H4 2.0303030 -13.7496646 3.523327e-03
|
||||
6 C2H6 2.0303030 -14.9862616 3.724381e-03
|
||||
7 CH 2.1250000 -6.0641416 4.574267e-04
|
||||
8 CH2_1A1 3.3478261 -6.7168950 1.009825e-03
|
||||
9 CH2_3B1 3.1666667 -6.7315434 8.764920e-04
|
||||
10 CH3 1.2727273 -7.4162327 5.305483e-04
|
||||
11 CH3Cl 3.5454545 -22.5123924 4.245374e-03
|
||||
12 CH4 1.7777778 -8.0950231 7.121452e-04
|
||||
13 Cl Inf -14.9623070 5.120000e-04
|
||||
14 Cl2 2.5714286 -30.0152826 4.435378e-03
|
||||
15 ClF Inf -39.2471030 2.942000e-03
|
||||
16 ClO 2.7037037 -30.9557213 3.402424e-03
|
||||
17 CN 2.3333333 -15.5136342 1.488321e-03
|
||||
18 CO 2.4482759 -21.7422903 1.696224e-03
|
||||
19 CO2 Inf -37.8388280 3.554000e-03
|
||||
20 CS 3.7619048 -15.8228210 2.003188e-03
|
||||
21 F 3.1666667 -24.1949312 7.391838e-04
|
||||
22 F2 4.8823529 -48.4453257 4.050079e-03
|
||||
23 H 0.0000000 -0.5000220 3.200000e-05
|
||||
24 H2CO 2.7037037 -22.9171510 3.311087e-03
|
||||
25 H2O 2.2258065 -17.2591426 1.461246e-03
|
||||
26 H2O2 13.2857143 -33.2120183 4.669473e-03
|
||||
27 H2S 2.4482759 -11.4106147 3.903350e-04
|
||||
28 H3COH Inf -24.1332880 2.934000e-03
|
||||
29 H3CSH 2.4482759 -18.2993308 4.557326e-03
|
||||
30 HCl 3.3478261 -15.6303714 1.893189e-03
|
||||
31 HCN 2.3333333 -16.2207533 1.825787e-03
|
||||
32 HCO 2.0303030 -22.2673034 3.309921e-03
|
||||
33 HF 2.3333333 -24.9104643 1.191760e-03
|
||||
34 HOCl 4.5555556 -31.6166964 4.824703e-03
|
||||
35 Li 1.0000000 -0.1963480 2.000000e-05
|
||||
36 Li2 0.7241379 -0.4314662 3.585501e-05
|
||||
37 LiF 2.5714286 -24.6088303 1.550810e-03
|
||||
38 LiH 2.4482759 -0.7887656 3.052112e-05
|
||||
39 N 3.0000000 -9.7986421 3.121059e-04
|
||||
40 N2 2.1250000 -19.9524868 1.048942e-03
|
||||
41 N2H4 1.7027027 -22.2721618 2.617626e-03
|
||||
42 Na 0.6129032 -0.1821443 2.754961e-05
|
||||
43 Na2 0.0000000 -0.3910930 1.660000e-04
|
||||
44 NaCl 1.1276596 -15.3111605 5.178434e-03
|
||||
45 NH 2.3333333 -10.4264840 7.976368e-04
|
||||
46 NH2 2.1250000 -11.0809890 1.362137e-03
|
||||
47 NH3 1.8571429 -11.7605192 3.873223e-04
|
||||
48 NO 2.3333333 -25.9345356 2.074537e-03
|
||||
49 O 2.7037037 -15.9017110 5.380787e-04
|
||||
50 O2 4.2631579 -31.9858778 2.794643e-03
|
||||
51 OH 2.8461538 -16.5657615 1.069651e-03
|
||||
52 P 2.5714286 -6.4727490 3.693525e-04
|
||||
53 P2 2.8461538 -13.1215885 2.097094e-03
|
||||
54 PH2 Inf -7.7124550 8.060000e-04
|
||||
55 PH3 Inf -8.3503240 1.756000e-03
|
||||
56 S Inf -10.1249220 3.820000e-04
|
||||
57 S2 6.6923077 -20.4034043 3.266119e-03
|
||||
58 Si Inf -3.7651370 1.260000e-04
|
||||
59 Si2 4.0000000 -7.6457238 9.502980e-04
|
||||
60 Si2H6 3.5454545 -11.3730818 3.867320e-03
|
||||
61 SiH2_1A1 6.1428571 -5.0079101 8.651101e-04
|
||||
62 SiH2_3B1 7.3333333 -4.9746405 7.553165e-04
|
||||
63 SiH3 Inf -5.6243160 1.250000e-03
|
||||
64 SiH4 2.5714286 -6.2776913 9.957806e-04
|
||||
65 SiO 3.7619048 -19.9634155 1.961388e-03
|
||||
66 SO Inf -26.2122290 4.822000e-03
|
||||
67 SO2 3.0000000 -42.2998957 6.613564e-03
|
||||
Molecule Mu TotalEnergy TotalEnergyErr
|
||||
1 Be 0.9607843 -1.0079615 2.171751e-05
|
||||
2 BeH 0.5625000 -1.5805129 4.067433e-04
|
||||
3 C 2.8461538 -5.4320134 2.060275e-04
|
||||
4 C2H2 2.1250000 -12.4978013 1.693933e-03
|
||||
5 C2H4 2.0303030 -13.7496646 3.523327e-03
|
||||
6 C2H6 2.0303030 -14.9862616 3.724381e-03
|
||||
7 CH 2.1250000 -6.0641416 4.574267e-04
|
||||
8 CH2_1A1 3.3478261 -6.7168950 1.009825e-03
|
||||
9 CH2_3B1 3.1666667 -6.7315434 8.764920e-04
|
||||
10 CH3 1.2727273 -7.4162327 5.305483e-04
|
||||
11 CH3Cl 3.5454545 -22.5123924 4.245374e-03
|
||||
12 CH4 1.7777778 -8.0950231 7.121452e-04
|
||||
13 Cl Inf -14.9623070 5.120000e-04
|
||||
14 Cl2 2.5714286 -30.0152826 4.435378e-03
|
||||
15 ClF Inf -39.2471030 2.942000e-03
|
||||
16 ClO 2.7037037 -30.9557213 3.402424e-03
|
||||
17 CN 2.3333333 -15.5136342 1.488321e-03
|
||||
18 CO 2.4482759 -21.7422903 1.696224e-03
|
||||
19 CO2 Inf -37.8388280 3.554000e-03
|
||||
20 CS 3.7619048 -15.8228210 2.003188e-03
|
||||
21 F 3.1666667 -24.1949312 7.391838e-04
|
||||
22 F2 4.8823529 -48.4453257 4.050079e-03
|
||||
23 H 0.0000000 -0.5000220 3.200000e-05
|
||||
24 H2CO 2.7037037 -22.9171510 3.311087e-03
|
||||
25 H2O 2.2258065 -17.2591426 1.461246e-03
|
||||
26 H2O2 13.2857143 -33.2120183 4.669473e-03
|
||||
27 H2S 2.4482759 -11.4106147 3.903350e-04
|
||||
28 H3COH Inf -24.1332880 2.934000e-03
|
||||
29 H3CSH 2.4482759 -18.2993308 4.557326e-03
|
||||
30 HCl 3.3478261 -15.6303714 1.893189e-03
|
||||
31 HCN 2.3333333 -16.2207533 1.825787e-03
|
||||
32 HCO 2.0303030 -22.2673034 3.309921e-03
|
||||
33 HF 2.3333333 -24.9104643 1.191760e-03
|
||||
34 HOCl 4.5555556 -31.6166964 4.824703e-03
|
||||
35 Li 1.0000000 -0.1963480 2.000000e-05
|
||||
36 Li2 0.7241379 -0.4314662 3.585501e-05
|
||||
37 LiF 2.5714286 -24.6088303 1.550810e-03
|
||||
38 LiH 2.4482759 -0.7887656 3.052112e-05
|
||||
39 N 3.0000000 -9.7986421 3.121059e-04
|
||||
40 N2 2.1250000 -19.9524868 1.048942e-03
|
||||
41 N2H4 2.1250000 -22.2699022 4.249663e-03
|
||||
42 Na 0.6129032 -0.1821443 2.754961e-05
|
||||
43 Na2 0.0000000 -0.3910930 1.660000e-04
|
||||
44 NaCl 1.1276596 -15.3111605 5.178434e-03
|
||||
45 NH 2.3333333 -10.4264840 7.976368e-04
|
||||
46 NH2 2.1250000 -11.0809890 1.362137e-03
|
||||
47 NH3 1.8571429 -11.7605192 3.873223e-04
|
||||
48 NO 2.3333333 -25.9345356 2.074537e-03
|
||||
49 O 2.7037037 -15.9017110 5.380787e-04
|
||||
50 O2 4.2631579 -31.9858778 2.794643e-03
|
||||
51 OH 2.8461538 -16.5657615 1.069651e-03
|
||||
52 P 2.5714286 -6.4727490 3.693525e-04
|
||||
53 P2 2.8461538 -13.1215885 2.097094e-03
|
||||
54 PH2 Inf -7.7124550 8.060000e-04
|
||||
55 PH3 Inf -8.3503240 1.756000e-03
|
||||
56 S Inf -10.1249220 3.820000e-04
|
||||
57 S2 6.6923077 -20.4034043 3.266119e-03
|
||||
58 Si Inf -3.7651370 1.260000e-04
|
||||
59 Si2 4.0000000 -7.6457238 9.502980e-04
|
||||
60 Si2H6 3.5454545 -11.3730818 3.867320e-03
|
||||
61 SiH2_1A1 6.1428571 -5.0079101 8.651101e-04
|
||||
62 SiH2_3B1 7.3333333 -4.9746405 7.553165e-04
|
||||
63 SiH3 Inf -5.6243160 1.250000e-03
|
||||
64 SiH4 2.5714286 -6.2776913 9.957806e-04
|
||||
65 SiO 3.7619048 -19.9634155 1.961388e-03
|
||||
66 SO Inf -26.2122290 4.822000e-03
|
||||
67 SO2 3.0000000 -42.2998957 6.613564e-03
|
||||
#+end_example
|
||||
|
||||
**** Atoms
|
||||
@ -5286,15 +5417,18 @@ aggregate(ae.diff~Mu, na.omit(data), mad)
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
:
|
||||
: Mu ae.diff
|
||||
: 1 0.00 5.069784
|
||||
: 2 0.25 4.038558
|
||||
: 3 0.50 3.743644
|
||||
: 4 1.00 5.417523
|
||||
: 5 2.00 5.977186
|
||||
: 6 5.00 6.678483
|
||||
: 7 Inf 7.380395
|
||||
#+begin_example
|
||||
|
||||
Mu ae.diff
|
||||
1 0.00 5.069784
|
||||
2 0.25 4.038558
|
||||
3 0.50 3.743644
|
||||
4 1.00 5.417523
|
||||
5 2.00 5.977186
|
||||
6 5.00 6.176869
|
||||
7 inf 7.380395
|
||||
8 opt 5.839398
|
||||
#+end_example
|
||||
|
||||
#+begin_src R :results output graphics :file (org-babel-temp-file "figure" ".png") :exports both :width 600 :height 400 :session *R*
|
||||
fill <- "#4271AE"
|
||||
@ -5304,6 +5438,7 @@ d$Mu <- factor(d$Mu)
|
||||
|
||||
labels <- as.character(c("0.00", "0.25", "0.50", "1.00", "2.00", "5.00", "$\\infty$") )
|
||||
labels[7] <- TeX(labels[7])
|
||||
labels[8] <- "Optimal"
|
||||
p <- ggplot(d, aes(x=Mu, y=ae.diff)) + geom_boxplot()
|
||||
p <- p + scale_x_discrete(name=TeX("$\\mu$"), labels=labels)
|
||||
p <- p + scale_y_continuous(name = TeX("Error (kcal/mol)"))
|
||||
@ -5315,7 +5450,7 @@ p
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
[[file:/tmp/babel-cHKMq8/figure43p0YD.png]]
|
||||
[[file:/tmp/babel-8WVd9w/figurePbpfm7.png]]
|
||||
|
||||
#+begin_src R :results output :session *R* :exports both
|
||||
pdf("../Manuscript/g2-dmc-dz.pdf", family="Times", width=8, height=5)
|
||||
|
||||
Binary file not shown.
@ -579,8 +579,9 @@ of the RSDFT-CIPSI trial wave functions for energy differences.
|
||||
& & 1/2 & 3.74 $\pm$ 0.35 \\
|
||||
& & 1 & 5.42 $\pm$ 0.29 \\
|
||||
& & 2 & 5.98 $\pm$ 0.83 \\
|
||||
& & 5 & 6.68 $\pm$ 1.07 \\
|
||||
& & 5 & 6.18 $\pm$ 0.84 \\
|
||||
& & $\infty$ & 7.38 $\pm$ 1.08 \\
|
||||
& & Optimal & 5.84 $\pm$ 1.75 \\
|
||||
& VTZ-BFD & 0 & 3.52 $\pm$ 0.19 \\
|
||||
& & 1/4 & 3.39 $\pm$ 0.77 \\
|
||||
& & 1/2 & 2.46 $\pm$ 0.18 \\
|
||||
|
||||
Loading…
Reference in New Issue
Block a user