From 85e276b74164c8539b3f62c40328a93a0148d945 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 21 Mar 2019 22:26:53 +0100 Subject: [PATCH] added data_very_last --- Data/data_very_last/G2_CIPSI_VDZ_LDA.dat | 67 +++ .../G2_CIPSI_VDZ_LDA_valence.dat | 67 +++ Data/data_very_last/G2_CIPSI_VDZ_PBE.dat | 67 +++ Data/data_very_last/G2_CIPSI_VDZ_PBE_new.dat | 67 +++ .../G2_CIPSI_VDZ_PBE_new_valence.dat | 67 +++ .../G2_CIPSI_VDZ_PBE_valence.dat | 67 +++ Data/data_very_last/G2_CIPSI_VTZ_LDA.dat | 67 +++ .../G2_CIPSI_VTZ_LDA_valence.dat | 67 +++ Data/data_very_last/G2_CIPSI_VTZ_PBE.dat | 67 +++ Data/data_very_last/G2_CIPSI_VTZ_PBE_new.dat | 67 +++ .../G2_CIPSI_VTZ_PBE_new_valence.dat | 67 +++ .../G2_CIPSI_VTZ_PBE_valence.dat | 67 +++ Data/data_very_last/G2_HF_VDZ_LDA.dat | 67 +++ Data/data_very_last/G2_HF_VDZ_LDA_valence.dat | 67 +++ Data/data_very_last/G2_HF_VDZ_PBE.dat | 67 +++ Data/data_very_last/G2_HF_VDZ_PBE_valence.dat | 67 +++ Data/data_very_last/G2_HF_VTZ_LDA.dat | 67 +++ Data/data_very_last/G2_HF_VTZ_LDA_valence.dat | 67 +++ Data/data_very_last/G2_HF_VTZ_PBE.dat | 67 +++ Data/data_very_last/G2_HF_VTZ_PBE_valence.dat | 67 +++ Data/data_very_last/G2_cc-pVDZ.dat | 67 +++ Data/data_very_last/G2_cc-pVTZ.dat | 67 +++ Data/data_very_last/data.py | 48 ++ Data/data_very_last/data_HF_HF_LDA_VDZ | 67 +++ Data/data_very_last/data_HF_HF_LDA_VTZ | 67 +++ Data/data_very_last/data_HF_HF_PBE_VDZ | 67 +++ Data/data_very_last/data_HF_HF_PBE_VTZ | 67 +++ Data/data_very_last/data_HF_LDA_VDZ | 67 +++ Data/data_very_last/data_HF_LDA_VTZ | 67 +++ Data/data_very_last/data_HF_PBE_VDZ | 67 +++ Data/data_very_last/data_HF_PBE_VTZ | 67 +++ Data/data_very_last/data_HF_pbe_VDZ | 67 +++ Data/data_very_last/data_HF_pbe_VTZ | 67 +++ plots/delta_e.eps | 493 +++++++++--------- 34 files changed, 2442 insertions(+), 243 deletions(-) create mode 100644 Data/data_very_last/G2_CIPSI_VDZ_LDA.dat create mode 100644 Data/data_very_last/G2_CIPSI_VDZ_LDA_valence.dat create mode 100644 Data/data_very_last/G2_CIPSI_VDZ_PBE.dat create mode 100644 Data/data_very_last/G2_CIPSI_VDZ_PBE_new.dat create mode 100644 Data/data_very_last/G2_CIPSI_VDZ_PBE_new_valence.dat create mode 100644 Data/data_very_last/G2_CIPSI_VDZ_PBE_valence.dat create mode 100644 Data/data_very_last/G2_CIPSI_VTZ_LDA.dat create mode 100644 Data/data_very_last/G2_CIPSI_VTZ_LDA_valence.dat create mode 100644 Data/data_very_last/G2_CIPSI_VTZ_PBE.dat create mode 100644 Data/data_very_last/G2_CIPSI_VTZ_PBE_new.dat create mode 100644 Data/data_very_last/G2_CIPSI_VTZ_PBE_new_valence.dat create mode 100644 Data/data_very_last/G2_CIPSI_VTZ_PBE_valence.dat create mode 100644 Data/data_very_last/G2_HF_VDZ_LDA.dat create mode 100644 Data/data_very_last/G2_HF_VDZ_LDA_valence.dat create mode 100644 Data/data_very_last/G2_HF_VDZ_PBE.dat create mode 100644 Data/data_very_last/G2_HF_VDZ_PBE_valence.dat create mode 100644 Data/data_very_last/G2_HF_VTZ_LDA.dat create mode 100644 Data/data_very_last/G2_HF_VTZ_LDA_valence.dat create mode 100644 Data/data_very_last/G2_HF_VTZ_PBE.dat create mode 100644 Data/data_very_last/G2_HF_VTZ_PBE_valence.dat create mode 100644 Data/data_very_last/G2_cc-pVDZ.dat create mode 100644 Data/data_very_last/G2_cc-pVTZ.dat create mode 100755 Data/data_very_last/data.py create mode 100644 Data/data_very_last/data_HF_HF_LDA_VDZ create mode 100644 Data/data_very_last/data_HF_HF_LDA_VTZ create mode 100644 Data/data_very_last/data_HF_HF_PBE_VDZ create mode 100644 Data/data_very_last/data_HF_HF_PBE_VTZ create mode 100644 Data/data_very_last/data_HF_LDA_VDZ create mode 100644 Data/data_very_last/data_HF_LDA_VTZ create mode 100644 Data/data_very_last/data_HF_PBE_VDZ create mode 100644 Data/data_very_last/data_HF_PBE_VTZ create mode 100644 Data/data_very_last/data_HF_pbe_VDZ create mode 100644 Data/data_very_last/data_HF_pbe_VTZ diff --git a/Data/data_very_last/G2_CIPSI_VDZ_LDA.dat b/Data/data_very_last/G2_CIPSI_VDZ_LDA.dat new file mode 100644 index 0000000..9d52472 --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VDZ_LDA.dat @@ -0,0 +1,67 @@ +Be -14.658766593 +BeH -15.2343045579 +C -37.8197802357 +C2H2 -77.2558632862 +C2H4 -78.5080295196 +C2H6 -79.7427313058 +CH -38.4469682716 +CH2_1A1 -39.0960663801 +CH2_3B1 -39.1113136614 +CH3 -39.7933232887 +CH3Cl -499.848561738 +CH4 -40.4704776092 +CN -92.6413902458 +CO -113.220580314 +CO2 -188.416518428 +CS -435.980865249 +Cl -459.924207743 +Cl2 -919.921258302 +ClF -559.63835946 +ClO -534.999172545 +F -99.6399130183 +F2 -199.327836444 +H -0.4992784 +H2CO -114.394465292 +H2O -76.3496289003 +H2O2 -151.400150151 +H2S -399.178351538 +H3COH -115.603939958 +H3CSH -438.446320042 +HCN -93.3447538671 +HCO -113.744401485 +HCl -460.585938855 +HF -100.34971208 +HOCl -535.661261894 +Li -7.4690951363 +Li2 -14.9761041743 +LiF -107.315649485 +LiH -8.0564849727 +N -54.5483093861 +N2 -109.441137303 +N2H4 -111.749645242 +NH -55.1710744638 +NH2 -55.8209226652 +NH3 -56.4976888071 +NO -129.778137319 +Na -162.101506736 +Na2 -324.229152288 +NaCl -622.172646582 +O -75.0009900162 +O2 -150.18017386 +OH -75.6598853258 +P -341.073920951 +P2 -682.310511476 +PH2 -342.303528221 +PH3 -342.937277483 +S -397.903901408 +S2 -795.948371624 +SO -473.067849879 +SO2 -548.22937956 +Si -289.186928742 +Si2 -578.479072925 +Si2H6 -582.183648524 +SiH2_1A1 -290.419227991 +SiH2_3B1 -290.386510203 +SiH3 -291.031907081 +SiH4 -291.681378888 +SiO -364.458879274 diff --git a/Data/data_very_last/G2_CIPSI_VDZ_LDA_valence.dat b/Data/data_very_last/G2_CIPSI_VDZ_LDA_valence.dat new file mode 100644 index 0000000..9fffd62 --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VDZ_LDA_valence.dat @@ -0,0 +1,67 @@ +Be -14.658766593 +BeH -15.2343045579 +C -37.7796936466 +C2H2 -77.1781436251 +C2H4 -78.4303802666 +C2H6 -79.6654075747 +CH -38.4076537859 +CH2_1A1 -39.0571773203 +CH2_3B1 -39.071971043 +CH3 -39.7545171576 +CH3Cl -499.548500532 +CH4 -40.4319776891 +CN -92.5625068278 +CO -113.141722591 +CO2 -188.298627151 +CS -435.682061276 +Cl -459.662123209 +Cl2 -919.397931613 +ClF -559.337388396 +ClO -534.697987692 +F -99.6002884576 +F2 -199.249030627 +H -0.4992784 +H2CO -114.316151949 +H2O -76.3100569966 +H2O2 -151.320966653 +H2S -398.919689739 +H3COH -115.525787588 +H3CSH -438.148755144 +HCN -93.2663879907 +HCO -113.66578243 +HCl -460.324826333 +HF -100.310255024 +HOCl -535.360199112 +Li -7.4690951363 +Li2 -14.9761041743 +LiF -107.276254494 +LiH -8.0564849727 +N -54.5072439107 +N2 -109.362027856 +N2H4 -111.670942162 +NH -55.1309884904 +NH2 -55.7814057023 +NH3 -56.4584649976 +NO -129.698871116 +Na -162.064060097 +Na2 -324.154237806 +NaCl -621.87385428 +O -74.9606480623 +O2 -150.1005774 +OH -75.6200870748 +P -340.814580414 +P2 -681.794962832 +PH2 -342.046457248 +PH3 -342.681129931 +S -397.643110165 +S2 -795.428401027 +SO -472.768541769 +SO2 -547.89220633 +Si -288.9299838 +Si2 -577.966873532 +Si2H6 -581.675731737 +SiH2_1A1 -290.1639747 +SiH2_3B1 -290.130890986 +SiH3 -290.777228005 +SiH4 -291.427565725 +SiO -364.163580932 diff --git a/Data/data_very_last/G2_CIPSI_VDZ_PBE.dat b/Data/data_very_last/G2_CIPSI_VDZ_PBE.dat new file mode 100644 index 0000000..ccd7a18 --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VDZ_PBE.dat @@ -0,0 +1,67 @@ +Be -14.6525934869 +BeH -15.2280885885 +C -37.8115711393 +C2H2 -77.2453651101 +C2H4 -78.4964272714 +C2H6 -79.7303607719 +CH -38.4391925064 +CH2_1A1 -39.0885688023 +CH2_3B1 -39.1039818471 +CH3 -39.7861220025 +CH3Cl -499.889445366 +CH4 -40.4631845902 +CN -92.6317159564 +CO -113.215605602 +CO2 -188.414102463 +CS -436.016730882 +Cl -459.970019263 +Cl2 -920.015615574 +ClF -559.688983676 +ClO -535.045389793 +F -99.6420744598 +F2 -199.334103074 +H -0.4992784 +H2CO -114.388691636 +H2O -76.3483672952 +H2O2 -151.398132836 +H2S -399.218235461 +H3COH -115.597284513 +H3CSH -438.481187642 +HCN -93.336430558 +HCO -113.738644586 +HCl -460.632433214 +HF -100.353131806 +HOCl -535.70754441 +Li -7.4644822742 +Li2 -14.9657649998 +LiF -107.313192739 +LiH -8.0500893996 +N -54.5407047121 +N2 -109.435444385 +N2H4 -111.741694052 +NH -55.1646850534 +NH2 -55.8154688926 +NH3 -56.4928570394 +NO -129.77422506 +Na -162.118111549 +Na2 -324.261835126 +NaCl -622.235185226 +O -74.9975227743 +O2 -150.178213573 +OH -75.6576590563 +P -341.107757102 +P2 -682.381844296 +PH2 -342.337356423 +PH3 -342.970940803 +S -397.943062719 +S2 -796.030887759 +SO -473.108433586 +SO2 -548.27283586 +Si -289.216363721 +Si2 -578.539048878 +Si2H6 -582.242992751 +SiH2_1A1 -290.447730582 +SiH2_3B1 -290.415934707 +SiH3 -291.060735371 +SiH4 -291.709500264 +SiO -364.488829039 diff --git a/Data/data_very_last/G2_CIPSI_VDZ_PBE_new.dat b/Data/data_very_last/G2_CIPSI_VDZ_PBE_new.dat new file mode 100644 index 0000000..0ce5b3a --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VDZ_PBE_new.dat @@ -0,0 +1,67 @@ +Be -14.6613711695 +BeH -15.2440216707 +C -37.8361146193 +C2H2 -77.3337845276 +C2H4 -78.5910416515 +C2H6 -79.8344982648 +CH -38.4751804915 +CH2_1A1 -39.1342918521 +CH2_3B1 -39.1449061165 +CH3 -39.8370779798 +CH3Cl -500.037850678 +CH4 -40.5208787054 +CN -92.7200694872 +CO -113.329130159 +CO2 -188.611753688 +CS -436.127825436 +Cl -460.06088725 +Cl2 -920.216921623 +ClF -559.902240503 +ClO -535.232199676 +F -99.7422016591 +F2 -199.550099721 +H -0.49980981 +H2CO -114.516342609 +H2O -76.4474591847 +H2O2 -151.578279321 +H2S -399.308392517 +H3COH -115.741287917 +H3CSH -438.618436197 +HCN -93.4346348191 +HCO -113.858884399 +HCl -460.73407717 +HF -100.471804859 +HOCl -535.899863442 +Li -7.4791371169 +Li2 -14.9984290693 +LiF -107.445525166 +LiH -8.0739851794 +N -54.5811364841 +N2 -109.547028303 +N2H4 -111.88249767 +NH -55.2196354688 +NH2 -55.8831333485 +NH3 -56.5713476663 +NO -129.906003972 +Na -162.14822431 +Na2 -324.326422743 +NaCl -622.368493718 +O -75.0673947822 +O2 -150.334195815 +OH -75.7432137126 +P -341.153212569 +P2 -682.502250364 +PH2 -342.402592215 +PH3 -343.043610188 +S -398.012509338 +S2 -796.195921827 +SO -473.279840836 +SO2 -548.556210058 +Si -289.25007179 +Si2 -578.619404919 +Si2H6 -582.361857504 +SiH2_1A1 -290.498164427 +SiH2_3B1 -290.462725651 +SiH3 -291.115844584 +SiH4 -291.771664284 +SiO -364.626649585 diff --git a/Data/data_very_last/G2_CIPSI_VDZ_PBE_new_valence.dat b/Data/data_very_last/G2_CIPSI_VDZ_PBE_new_valence.dat new file mode 100644 index 0000000..b78bdb6 --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VDZ_PBE_new_valence.dat @@ -0,0 +1,67 @@ +Be -14.6613711695 +BeH -15.2440216707 +C -37.7960731177 +C2H2 -77.256758553 +C2H4 -78.5141772406 +C2H6 -79.7579307327 +CH -38.4360535397 +CH2_1A1 -39.0956935497 +CH2_3B1 -39.1057455271 +CH3 -39.7985510526 +CH3Cl -499.669723896 +CH4 -40.482690383 +CN -92.6412946145 +CO -113.250087599 +CO2 -188.493333858 +CS -435.767201392 +Cl -459.730331712 +Cl2 -919.556290977 +ClF -559.532319496 +ClO -534.861780465 +F -99.7019767558 +F2 -199.470571888 +H -0.49980981 +H2CO -114.43796278 +H2O -76.4075460765 +H2O2 -151.498174595 +H2S -398.987409438 +H3COH -115.663208773 +H3CSH -438.259041459 +HCN -93.3562249482 +HCO -113.780220444 +HCl -460.404405528 +HF -100.43229857 +HOCl -535.529715568 +Li -7.4791371169 +Li2 -14.9984290693 +LiF -107.406240115 +LiH -8.0739851794 +N -54.5385521403 +N2 -109.467250065 +N2H4 -111.803458985 +NH -55.1786180402 +NH2 -55.8431238468 +NH3 -56.5319229539 +NO -129.82592368 +Na -162.121631843 +Na2 -324.273133551 +NaCl -622.012414688 +O -75.0256756403 +O2 -150.253392493 +OH -75.7026671944 +P -340.838640489 +P2 -681.875085913 +PH2 -342.08967382 +PH3 -342.731330568 +S -397.689896618 +S2 -795.5523455 +SO -472.918124399 +SO2 -548.156079983 +Si -288.943925862 +Si2 -578.008400017 +Si2H6 -581.753563475 +SiH2_1A1 -290.192996461 +SiH2_3B1 -290.157513424 +SiH3 -290.811196151 +SiH4 -291.467649274 +SiO -364.28086325 diff --git a/Data/data_very_last/G2_CIPSI_VDZ_PBE_valence.dat b/Data/data_very_last/G2_CIPSI_VDZ_PBE_valence.dat new file mode 100644 index 0000000..2bb2870 --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VDZ_PBE_valence.dat @@ -0,0 +1,67 @@ +Be -14.6525934869 +BeH -15.2280885885 +C -37.7721441607 +C2H2 -77.1685644112 +C2H4 -78.4198948025 +C2H6 -79.6541916955 +CH -38.4004658932 +CH2_1A1 -39.0502605065 +CH2_3B1 -39.0651973251 +CH3 -39.7478246677 +CH3Cl -499.533545812 +CH4 -40.4251655563 +CN -92.5527043966 +CO -113.136172694 +CO2 -188.294621736 +CS -435.668665676 +Cl -459.65156158 +Cl2 -919.379148215 +ClF -559.330116491 +ClO -534.686474858 +F -99.601087381 +F2 -199.252564278 +H -0.4992784 +H2CO -114.309827262 +H2O -76.3078040623 +H2O2 -151.316736015 +H2S -398.909530684 +H3COH -115.518747517 +H3CSH -438.134267169 +HCN -93.2578922602 +HCO -113.659504008 +HCl -460.314812051 +HF -100.312596604 +HOCl -535.348814401 +Li -7.4644822742 +Li2 -14.9657649998 +LiF -107.272764884 +LiH -8.0500893996 +N -54.4986466632 +N2 -109.355217359 +N2H4 -111.662248129 +NH -55.1237971238 +NH2 -55.7753567176 +NH3 -56.4532067718 +NO -129.693320568 +Na -162.090168414 +Na2 -324.20583442 +NaCl -621.889758947 +O -74.9556404776 +O2 -150.096245317 +OH -75.6166377093 +P -340.80577349 +P2 -681.779764128 +PH2 -342.037011935 +PH3 -342.671243383 +S -397.632766135 +S2 -795.411797912 +SO -472.758321295 +SO2 -547.883560823 +Si -288.92319477 +Si2 -577.953909389 +Si2H6 -581.660794869 +SiH2_1A1 -290.155628164 +SiH2_3B1 -290.123753863 +SiH3 -290.769139726 +SiH4 -291.418537313 +SiO -364.155301338 diff --git a/Data/data_very_last/G2_CIPSI_VTZ_LDA.dat b/Data/data_very_last/G2_CIPSI_VTZ_LDA.dat new file mode 100644 index 0000000..f2a98fe --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VTZ_LDA.dat @@ -0,0 +1,67 @@ +Be -14.6566482432 +BeH -15.2363956242 +C -37.8209691195 +C2H2 -77.2738317655 +C2H4 -78.5264858272 +C2H6 -79.7643434962 +CH -38.4523586662 +CH2_1A1 -39.1053988229 +CH2_3B1 -39.1190289087 +CH3 -39.8046546091 +CH3Cl -499.882288463 +CH4 -40.4835535808 +CN -92.6611906884 +CO -113.257863809 +CO2 -188.489142796 +CS -435.999228769 +Cl -459.944121698 +Cl2 -919.975561737 +ClF -559.722691404 +ClO -535.067659825 +F -99.6873563717 +F2 -199.433868614 +H -0.49980981 +H2CO -114.4371946 +H2O -76.3944142522 +H2O2 -151.479342607 +H2S -399.199139336 +H3COH -115.655758216 +H3CSH -438.475514001 +HCN -93.3688423926 +HCO -113.784794377 +HCl -460.611619679 +HF -100.40880113 +HOCl -535.729470221 +Li -7.4712374899 +Li2 -14.9814900748 +LiF -107.375369303 +LiH -8.0633183126 +N -54.5594919806 +N2 -109.474597126 +N2H4 -111.798413951 +NH -55.1888963781 +NH2 -55.8447029971 +NH3 -56.5264990405 +NO -129.826155752 +Na -162.10420305 +Na2 -324.23596499 +NaCl -622.200966324 +O -75.0299455567 +O2 -150.246474012 +OH -75.6972200122 +P -341.067433221 +P2 -682.313788823 +PH2 -342.30659377 +PH3 -342.94325669 +S -397.913817293 +S2 -795.987900794 +SO -473.131440259 +SO2 -548.353933483 +Si -289.168548304 +Si2 -578.450132336 +Si2H6 -582.17135007 +SiH2_1A1 -290.408522017 +SiH2_3B1 -290.374951508 +SiH3 -291.023458239 +SiH4 -291.675256531 +SiO -364.493624732 diff --git a/Data/data_very_last/G2_CIPSI_VTZ_LDA_valence.dat b/Data/data_very_last/G2_CIPSI_VTZ_LDA_valence.dat new file mode 100644 index 0000000..dd5460c --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VTZ_LDA_valence.dat @@ -0,0 +1,67 @@ +Be -14.6566482432 +BeH -15.2363956242 +C -37.7895155394 +C2H2 -77.2184542682 +C2H4 -78.4716054761 +C2H6 -79.7103638251 +CH -38.4227522267 +CH2_1A1 -39.0769231809 +CH2_3B1 -39.0906565537 +CH3 -39.7771506971 +CH3Cl -499.618877889 +CH4 -40.4566802417 +CN -92.6022834423 +CO -113.198664481 +CO2 -188.401973149 +CS -435.733637662 +Cl -459.706606404 +Cl2 -919.502177008 +ClF -559.455679589 +ClO -534.800482426 +F -99.6566147562 +F2 -199.373122764 +H -0.49980981 +H2CO -114.379956288 +H2O -76.3648827828 +H2O2 -151.419703898 +H2S -398.96423615 +H3COH -115.599149085 +H3CSH -438.213617608 +HCN -93.311762825 +HCO -113.72656703 +HCl -460.375196094 +HF -100.37884034 +HOCl -535.463146217 +Li -7.4712374899 +Li2 -14.9814900748 +LiF -107.345303019 +LiH -8.0633183126 +N -54.5279421554 +N2 -109.415857472 +N2H4 -111.741005996 +NH -55.158654154 +NH2 -55.8154463993 +NH3 -56.4981550035 +NO -129.76645508 +Na -162.067384702 +Na2 -324.162312308 +NaCl -621.927716723 +O -74.9986449429 +O2 -150.185951032 +OH -75.6669430577 +P -340.833273156 +P2 -681.849112467 +PH2 -342.075143497 +PH3 -342.713183037 +S -397.676329379 +S2 -795.515569606 +SO -472.864933618 +SO2 -548.0591924 +Si -288.940787265 +Si2 -577.996838158 +Si2H6 -581.725684774 +SiH2_1A1 -290.182962709 +SiH2_3B1 -290.149325305 +SiH3 -290.799237561 +SiH4 -291.452508132 +SiO -364.236812781 diff --git a/Data/data_very_last/G2_CIPSI_VTZ_PBE.dat b/Data/data_very_last/G2_CIPSI_VTZ_PBE.dat new file mode 100644 index 0000000..6273d4d --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VTZ_PBE.dat @@ -0,0 +1,67 @@ +Be -14.6547092345 +BeH -15.2346989398 +C -37.8198524069 +C2H2 -77.2729785173 +C2H4 -78.5253802205 +C2H6 -79.7632027515 +CH -38.4512837768 +CH2_1A1 -39.1041631916 +CH2_3B1 -39.1182772683 +CH3 -39.8035185851 +CH3Cl -499.935554073 +CH4 -40.4821351121 +CN -92.661409947 +CO -113.260524653 +CO2 -188.496123229 +CS -436.046256029 +Cl -459.996260259 +Cl2 -920.081454225 +ClF -559.780587803 +ClO -535.122954253 +F -99.6918754132 +F2 -199.443646858 +H -0.49980981 +H2CO -114.439426518 +H2O -76.3963221011 +H2O2 -151.484138522 +H2S -399.246014037 +H3COH -115.657748852 +H3CSH -438.523643364 +HCN -93.3694134549 +HCO -113.787205197 +HCl -460.664043356 +HF -100.414013246 +HOCl -535.785659067 +Li -7.4685922849 +Li2 -14.9758939758 +LiF -107.377182839 +LiH -8.0602176739 +N -54.5592497446 +N2 -109.476542892 +N2H4 -111.799897495 +NH -55.1888598531 +NH2 -55.8447204911 +NH3 -56.5264961537 +NO -129.829501365 +Na -162.123439013 +Na2 -324.274646989 +NaCl -622.272422874 +O -75.0313868936 +O2 -150.251219976 +OH -75.6989565762 +P -341.109565061 +P2 -682.398545233 +PH2 -342.348773118 +PH3 -342.98544348 +S -397.960307349 +S2 -796.082642553 +SO -473.181406996 +SO2 -548.409279177 +Si -289.205546455 +Si2 -578.524142778 +Si2H6 -582.246872547 +SiH2_1A1 -290.445299677 +SiH2_3B1 -290.412498421 +SiH3 -291.060833712 +SiH4 -291.712386829 +SiO -364.533348073 diff --git a/Data/data_very_last/G2_CIPSI_VTZ_PBE_new.dat b/Data/data_very_last/G2_CIPSI_VTZ_PBE_new.dat new file mode 100644 index 0000000..865ee00 --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VTZ_PBE_new.dat @@ -0,0 +1,67 @@ +Be -14.6563749688 +BeH -15.2362106668 +C -37.8220184616 +C2H2 -77.2775733029 +C2H4 -78.529823778 +C2H6 -79.7672797489 +CH -38.4538581321 +CH2_1A1 -39.106997089 +CH2_3B1 -39.1203646501 +CH3 -39.8059569728 +CH3Cl -499.951876747 +CH4 -40.4847839841 +CN -92.666806485 +CO -113.266311965 +CO2 -188.503887387 +CS -436.063414145 +Cl -460.011347469 +Cl2 -920.111059507 +ClF -559.79928593 +ClO -535.140867149 +F -99.6954883065 +F2 -199.451334824 +H -0.49980981 +H2CO -114.445059124 +H2O -76.4000367382 +H2O2 -151.490694891 +H2S -399.260861664 +H3COH -115.663040934 +H3CSH -438.53918747 +HCN -93.3746885929 +HCO -113.792651703 +HCl -460.679206287 +HF -100.41757611 +HOCl -535.803125041 +Li -7.4698381216 +Li2 -14.9785868156 +LiF -107.382269831 +LiH -8.0617230592 +N -54.5614197576 +N2 -109.48244383 +N2H4 -111.805172643 +NH -55.1914922668 +NH2 -55.8477001659 +NH3 -56.5296881686 +NO -129.835621286 +Na -162.138286842 +Na2 -324.304457581 +NaCl -622.302151288 +O -75.0343811124 +O2 -150.257317358 +OH -75.7023864152 +P -341.123469088 +P2 -682.427274159 +PH2 -342.36297617 +PH3 -342.999770288 +S -397.974923338 +S2 -796.111481128 +SO -473.198790328 +SO2 -548.428432697 +Si -289.219332173 +Si2 -578.55169489 +Si2H6 -582.273479752 +SiH2_1A1 -290.459489331 +SiH2_3B1 -290.425945916 +SiH3 -291.074534134 +SiH4 -291.726298532 +SiO -364.550536169 diff --git a/Data/data_very_last/G2_CIPSI_VTZ_PBE_new_valence.dat b/Data/data_very_last/G2_CIPSI_VTZ_PBE_new_valence.dat new file mode 100644 index 0000000..8974239 --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VTZ_PBE_new_valence.dat @@ -0,0 +1,67 @@ +Be -14.6563749688 +BeH -15.2362106668 +C -37.7872780496 +C2H2 -77.2152936755 +C2H4 -78.4680962651 +C2H6 -79.7064789227 +CH -38.4207306213 +CH2_1A1 -39.0750045473 +CH2_3B1 -39.0885275584 +CH3 -39.7750795905 +CH3Cl -499.612829076 +CH4 -40.4545844577 +CN -92.5991550272 +CO -113.196786257 +CO2 -188.399549895 +CS -435.728556305 +Cl -459.701884763 +Cl2 -919.4935353 +ClF -559.452095066 +ClO -534.795149517 +F -99.6567399836 +F2 -199.374557324 +H -0.49980981 +H2CO -114.377643428 +H2O -76.3638432216 +H2O2 -151.417779381 +H2S -398.960055722 +H3COH -115.596379619 +H3CSH -438.207819953 +HCN -93.3088292446 +HCO -113.724202847 +HCl -460.370778866 +HF -100.379540501 +HOCl -535.457941712 +Li -7.4698381216 +Li2 -14.9785868156 +LiF -107.344194702 +LiH -8.0617230592 +N -54.5248644749 +N2 -109.413292944 +N2H4 -111.737352158 +NH -55.1560771819 +NH2 -55.8132389927 +NH3 -56.4961683915 +NO -129.764079013 +Na -162.111043788 +Na2 -324.249731169 +NaCl -621.9667008 +O -74.9965361172 +O2 -150.183426758 +OH -75.6654828412 +P -340.829885423 +P2 -681.84316009 +PH2 -342.071685409 +PH3 -342.709658671 +S -397.671891486 +S2 -795.508065841 +SO -472.86012026 +SO2 -548.054714646 +Si -288.938586244 +Si2 -577.9922153 +Si2H6 -581.720351355 +SiH2_1A1 -290.180468017 +SiH2_3B1 -290.146890808 +SiH3 -290.796610012 +SiH4 -291.449728423 +SiO -364.233640665 diff --git a/Data/data_very_last/G2_CIPSI_VTZ_PBE_valence.dat b/Data/data_very_last/G2_CIPSI_VTZ_PBE_valence.dat new file mode 100644 index 0000000..4fe3680 --- /dev/null +++ b/Data/data_very_last/G2_CIPSI_VTZ_PBE_valence.dat @@ -0,0 +1,67 @@ +Be -14.6547092345 +BeH -15.2346989398 +C -37.7857022952 +C2H2 -77.2112490328 +C2H4 -78.4642283602 +C2H6 -79.7029640654 +CH -38.41863323 +CH2_1A1 -39.0725615543 +CH2_3B1 -39.0868334388 +CH3 -39.7729438705 +CH3Cl -499.607652002 +CH4 -40.4521804701 +CN -92.5943243902 +CO -113.191455847 +CO2 -188.392279476 +CS -435.723075087 +Cl -459.69765564 +Cl2 -919.485633344 +ClF -559.444168639 +ClO -534.788163839 +F -99.653096277 +F2 -199.366663409 +H -0.49980981 +H2CO -114.372353627 +H2O -76.3601309753 +H2O2 -151.411327572 +H2S -398.956455898 +H3COH -115.5914124 +H3CSH -438.203917776 +HCN -93.3040532657 +HCO -113.719158505 +HCl -460.366398843 +HF -100.375863657 +HOCl -535.451443192 +Li -7.4685922849 +Li2 -14.9758939758 +LiF -107.338939963 +LiH -8.0602176739 +N -54.5231662807 +N2 -109.407823187 +N2H4 -111.732470415 +NH -55.1537826255 +NH2 -55.8104923819 +NH3 -56.4931228267 +NO -129.75826964 +Na -162.094728797 +Na2 -324.216964316 +NaCl -621.946224694 +O -74.9937650646 +O2 -150.177546452 +OH -75.6621433345 +P -340.827844531 +P2 -681.837877441 +PH2 -342.069194177 +PH3 -342.706988075 +S -397.668655116 +S2 -795.501769677 +SO -472.854080194 +SO2 -548.047029878 +Si -288.937074358 +Si2 -577.989065785 +Si2H6 -581.717846168 +SiH2_1A1 -290.17846286 +SiH2_3B1 -290.145628665 +SiH3 -290.795013719 +SiH4 -291.447837181 +SiO -364.228695976 diff --git a/Data/data_very_last/G2_HF_VDZ_LDA.dat b/Data/data_very_last/G2_HF_VDZ_LDA.dat new file mode 100644 index 0000000..441cdb5 --- /dev/null +++ b/Data/data_very_last/G2_HF_VDZ_LDA.dat @@ -0,0 +1,67 @@ +Be -14.6585406247 +BeH -15.2343774652 +C -37.8201412348 +C2H2 -77.2557285337 +C2H4 -78.5080730944 +C2H6 -79.7430245512 +CH -38.4473666095 +CH2_1A1 -39.0964886879 +CH2_3B1 -39.1115613682 +CH3 -39.7936005486 +CH3Cl -499.84894777 +CH4 -40.4706229754 +CN -92.641098214 +CO -113.220826408 +CO2 -188.417049881 +CS -435.980925699 +Cl -459.924356974 +Cl2 -919.921357266 +ClF -559.63867001 +ClO -534.999389168 +F -99.6402657211 +F2 -199.328206883 +H -0.4992784 +H2CO -114.394991265 +H2O -76.35004945 +H2O2 -151.400760271 +H2S -399.17843002 +H3COH -115.604486076 +H3CSH -438.446599171 +HCN -93.3446308764 +HCO -113.744872778 +HCl -460.586079218 +HF -100.350156676 +HOCl -535.661641538 +Li -7.469096581 +Li2 -14.9761436226 +LiF -107.31667099 +LiH -8.056644061 +N -54.5485362096 +N2 -109.440755463 +N2H4 -111.750095098 +NH -55.171519061 +NH2 -55.8213076104 +NH3 -56.497966614 +NO -129.778153703 +Na -162.101627237 +Na2 -324.22941437 +NaCl -622.1731679 +O -75.0013560725 +O2 -150.180173734 +OH -75.6603310832 +P -341.073726652 +P2 -682.310180477 +PH2 -342.303624443 +PH3 -342.937273498 +S -397.903954807 +S2 -795.948068792 +SO -473.067817578 +SO2 -548.229586891 +Si -289.187020267 +Si2 -578.478430313 +Si2H6 -582.184026673 +SiH2_1A1 -290.419314593 +SiH2_3B1 -290.386288326 +SiH3 -291.031844358 +SiH4 -291.681413419 +SiO -364.459789775 diff --git a/Data/data_very_last/G2_HF_VDZ_LDA_valence.dat b/Data/data_very_last/G2_HF_VDZ_LDA_valence.dat new file mode 100644 index 0000000..85f010e --- /dev/null +++ b/Data/data_very_last/G2_HF_VDZ_LDA_valence.dat @@ -0,0 +1,67 @@ +Be -14.6585406247 +BeH -15.2343774652 +C -37.7801090554 +C2H2 -77.1781303859 +C2H4 -78.4305277057 +C2H6 -79.6657736151 +CH -38.4081049347 +CH2_1A1 -39.0576581331 +CH2_3B1 -39.0722773643 +CH3 -39.7548441641 +CH3Cl -499.548981719 +CH4 -40.432169595 +CN -92.5623276007 +CO -113.142058193 +CO2 -188.299250826 +CS -435.682346795 +Cl -459.662334691 +Cl2 -919.398196239 +ClF -559.337795409 +ClO -534.698208873 +F -99.6006462393 +F2 -199.249381376 +H -0.4992784 +H2CO -114.31674277 +H2O -76.310478819 +H2O2 -151.321576682 +H2S -398.919878007 +H3COH -115.526375007 +H3CSH -438.149160169 +HCN -93.2663654412 +HCO -113.66632788 +HCl -460.32503479 +HF -100.310690198 +HOCl -535.360663673 +Li -7.469096581 +Li2 -14.9761436226 +LiF -107.277259548 +LiH -8.056644061 +N -54.5075001563 +N2 -109.361727091 +N2H4 -111.671428611 +NH -55.1314734363 +NH2 -55.7818182119 +NH3 -56.4587670845 +NO -129.698930531 +Na -162.064181522 +Na2 -324.15450362 +NaCl -621.874461875 +O -74.9610415435 +O2 -150.100669695 +OH -75.6205415886 +P -340.814472995 +P2 -681.795157334 +PH2 -342.046697888 +PH3 -342.681276769 +S -397.64325007 +S2 -795.428467398 +SO -472.768725979 +SO2 -547.892670906 +Si -288.93019828 +Si2 -577.966671844 +Si2H6 -581.676320876 +SiH2_1A1 -290.164211159 +SiH2_3B1 -290.1307813 +SiH3 -290.777290844 +SiH4 -291.42773933 +SiO -364.164783628 diff --git a/Data/data_very_last/G2_HF_VDZ_PBE.dat b/Data/data_very_last/G2_HF_VDZ_PBE.dat new file mode 100644 index 0000000..a4e11ee --- /dev/null +++ b/Data/data_very_last/G2_HF_VDZ_PBE.dat @@ -0,0 +1,67 @@ +Be -14.6547605577 +BeH -15.2302732194 +C -37.8160302131 +C2H2 -77.2557393245 +C2H4 -78.5075348842 +C2H6 -79.7420736238 +CH -38.4448904753 +CH2_1A1 -39.095190866 +CH2_3B1 -39.1089765977 +CH3 -39.7922649675 +CH3Cl -499.9135286 +CH4 -40.469987367 +CN -92.6431423684 +CO -113.228056658 +CO2 -188.432963827 +CS -436.039109819 +Cl -459.987737738 +Cl2 -920.051886306 +ClF -559.715913182 +ClO -535.070487518 +F -99.6500234878 +F2 -199.351153754 +H -0.4992784 +H2CO -114.40219221 +H2O -76.3569480495 +H2O2 -151.414186039 +H2S -399.236128027 +H3COH -115.611267476 +H3CSH -438.504138824 +HCN -93.3480127005 +HCO -113.751284837 +HCl -460.650918233 +HF -100.362309323 +HOCl -535.733717771 +Li -7.4657067383 +Li2 -14.9687761095 +LiF -107.323954465 +LiH -8.0520775296 +N -54.5452003408 +N2 -109.447866563 +N2H4 -111.755682425 +NH -55.1707997305 +NH2 -55.8225705986 +NH3 -56.5005949464 +NO -129.78735422 +Na -162.132741875 +Na2 -324.291395584 +NaCl -622.267830408 +O -75.0039116772 +O2 -150.191410219 +OH -75.6653618125 +P -341.122871865 +P2 -682.414695761 +PH2 -342.354213307 +PH3 -342.98841241 +S -397.959341082 +S2 -796.063558057 +SO -473.131801771 +SO2 -548.3043574 +Si -289.231838166 +Si2 -578.56898396 +Si2H6 -582.275946728 +SiH2_1A1 -290.464615732 +SiH2_3B1 -290.431264346 +SiH3 -291.07706674 +SiH4 -291.726759465 +SiO -364.513096278 diff --git a/Data/data_very_last/G2_HF_VDZ_PBE_valence.dat b/Data/data_very_last/G2_HF_VDZ_PBE_valence.dat new file mode 100644 index 0000000..d374a3b --- /dev/null +++ b/Data/data_very_last/G2_HF_VDZ_PBE_valence.dat @@ -0,0 +1,67 @@ +Be -14.6547605577 +BeH -15.2302732194 +C -37.7760168303 +C2H2 -77.1787294033 +C2H4 -78.4307057106 +C2H6 -79.6655535372 +CH -38.4057902065 +CH2_1A1 -39.0566227747 +CH2_3B1 -39.0698803718 +CH3 -39.7537805236 +CH3Cl -499.545463886 +CH4 -40.4318277757 +CN -92.5643635285 +CO -113.148957319 +CO2 -188.314367671 +CS -435.678673209 +Cl -459.657206597 +Cl2 -919.391343812 +ClF -559.345955564 +ClO -534.699788598 +F -99.6098172323 +F2 -199.271324995 +H -0.4992784 +H2CO -114.323740617 +H2O -76.316974718 +H2O2 -151.333899333 +H2S -398.915265261 +H3COH -115.533163204 +H3CSH -438.144858592 +HCN -93.2695486114 +HCO -113.672560653 +HCl -460.321305003 +HF -100.322759692 +HOCl -535.363533071 +Li -7.4657067383 +Li2 -14.9687761095 +LiF -107.284561938 +LiH -8.0520775296 +N -54.5026175119 +N2 -109.367957917 +N2H4 -111.676596205 +NH -55.129813137 +NH2 -55.7825628944 +NH3 -56.4611468243 +NO -129.707110692 +Na -162.106156563 +Na2 -324.238109239 +NaCl -621.911872836 +O -74.9622299347 +O2 -150.110590189 +OH -75.6247999985 +P -340.808359666 +P2 -681.788167548 +PH2 -342.041446488 +PH3 -342.676304691 +S -397.636789837 +S2 -795.420472938 +SO -472.770338689 +SO2 -547.90433762 +Si -288.925786061 +Si2 -577.958508193 +Si2H6 -581.667924045 +SiH2_1A1 -290.15956634 +SiH2_3B1 -290.126198953 +SiH3 -290.772574401 +SiH4 -291.422922782 +SiO -364.167471788 diff --git a/Data/data_very_last/G2_HF_VTZ_LDA.dat b/Data/data_very_last/G2_HF_VTZ_LDA.dat new file mode 100644 index 0000000..8ff9e61 --- /dev/null +++ b/Data/data_very_last/G2_HF_VTZ_LDA.dat @@ -0,0 +1,67 @@ +Be -14.6566068819 +BeH -15.2364628057 +C -37.8211386934 +C2H2 -77.2734952087 +C2H4 -78.526190418 +C2H6 -79.7641170533 +CH -38.4524756051 +CH2_1A1 -39.1054547849 +CH2_3B1 -39.119009304 +CH3 -39.8046221017 +CH3Cl -499.882600342 +CH4 -40.4834064391 +CN -92.6609372418 +CO -113.257849243 +CO2 -188.489212629 +CS -435.99906584 +Cl -459.944149748 +Cl2 -919.975432023 +ClF -559.722705438 +ClO -535.067725412 +F -99.6875685473 +F2 -199.433982112 +H -0.49980981 +H2CO -114.437230077 +H2O -76.3945453691 +H2O2 -151.479509411 +H2S -399.198986819 +H3COH -115.655771785 +H3CSH -438.475782934 +HCN -93.3685562945 +HCO -113.784855016 +HCl -460.611540612 +HF -100.409009377 +HOCl -535.729777972 +Li -7.4713093384 +Li2 -14.9816036961 +LiF -107.375814188 +LiH -8.0634310249 +N -54.5596166993 +N2 -109.474210926 +N2H4 -111.798373263 +NH -55.1890657572 +NH2 -55.8447867424 +NH3 -56.5264726535 +NO -129.826042578 +Na -162.104759098 +Na2 -324.236980638 +NaCl -622.201489356 +O -75.0301778277 +O2 -150.246415875 +OH -75.6974324991 +P -341.067286237 +P2 -682.313358692 +PH2 -342.306496773 +PH3 -342.943047117 +S -397.91381629 +S2 -795.987561808 +SO -473.131253102 +SO2 -548.353747729 +Si -289.168586944 +Si2 -578.449635327 +Si2H6 -582.171290876 +SiH2_1A1 -290.408443669 +SiH2_3B1 -290.374690481 +SiH3 -291.023266535 +SiH4 -291.675110293 +SiO -364.493927957 diff --git a/Data/data_very_last/G2_HF_VTZ_LDA_valence.dat b/Data/data_very_last/G2_HF_VTZ_LDA_valence.dat new file mode 100644 index 0000000..d562a99 --- /dev/null +++ b/Data/data_very_last/G2_HF_VTZ_LDA_valence.dat @@ -0,0 +1,67 @@ +Be -14.6566068819 +BeH -15.2364628057 +C -37.7897441527 +C2H2 -77.2183394824 +C2H4 -78.471504315 +C2H6 -79.7103042461 +CH -38.4229370996 +CH2_1A1 -39.0770591985 +CH2_3B1 -39.0907260226 +CH3 -39.7772016332 +CH3Cl -499.619183077 +CH4 -40.4566239573 +CN -92.6022414518 +CO -113.198844882 +CO2 -188.402314456 +CS -435.733761356 +Cl -459.706761935 +Cl2 -919.50234214 +ClF -559.455898152 +ClO -534.800701598 +F -99.656865927 +F2 -199.373333272 +H -0.49980981 +H2CO -114.380168661 +H2O -76.3650764733 +H2O2 -151.42000264 +H2S -398.964230042 +H3COH -115.599316376 +H3CSH -438.213877426 +HCN -93.3116900701 +HCO -113.726814387 +HCl -460.375258436 +HF -100.379092995 +HOCl -535.4634564 +Li -7.4713093384 +Li2 -14.9816036961 +LiF -107.345797221 +LiH -8.0634310249 +N -54.5281288942 +N2 -109.415683502 +N2H4 -111.741123973 +NH -55.1588957023 +NH2 -55.8156038179 +NH3 -56.4982078656 +NO -129.766516468 +Na -162.067943963 +Na2 -324.163344912 +NaCl -621.928394184 +O -74.9989334647 +O2 -150.18608751 +OH -75.6672129346 +P -340.833195887 +P2 -681.849100706 +PH2 -342.07518142 +PH3 -342.713125538 +S -397.676434119 +S2 -795.515612167 +SO -472.865023716 +SO2 -548.059380598 +Si -288.940876743 +Si2 -577.996608911 +Si2H6 -581.725831354 +SiH2_1A1 -290.182988451 +SiH2_3B1 -290.149190673 +SiH3 -290.799171598 +SiH4 -291.452487909 +SiO -364.237369682 diff --git a/Data/data_very_last/G2_HF_VTZ_PBE.dat b/Data/data_very_last/G2_HF_VTZ_PBE.dat new file mode 100644 index 0000000..846a32c --- /dev/null +++ b/Data/data_very_last/G2_HF_VTZ_PBE.dat @@ -0,0 +1,67 @@ +Be -14.6563385787 +BeH -15.2362787372 +C -37.8221890382 +C2H2 -77.2771610743 +C2H4 -78.529464852 +C2H6 -79.7669857283 +CH -38.4539578622 +CH2_1A1 -39.107021202 +CH2_3B1 -39.1203391535 +CH3 -39.8059006355 +CH3Cl -499.951784389 +CH4 -40.484596743 +CN -92.6665151676 +CO -113.26622533 +CO2 -188.503818427 +CS -436.063208817 +Cl -460.011354965 +Cl2 -920.110817016 +ClF -559.799238803 +ClO -535.140916939 +F -99.6957824997 +F2 -199.4514394 +H -0.49980981 +H2CO -114.445001401 +H2O -76.4001139437 +H2O2 -151.490770546 +H2S -399.260638172 +H3COH -115.662977872 +H3CSH -438.539031788 +HCN -93.3743034266 +HCO -113.792640298 +HCl -460.679046846 +HF -100.417783428 +HOCl -535.803090684 +Li -7.469927089 +Li2 -14.9787374974 +LiF -107.382708505 +LiH -8.0618338064 +N -54.5615786814 +N2 -109.481934783 +N2H4 -111.805023156 +NH -55.1916679511 +NH2 -55.8477498644 +NH3 -56.5295952951 +NO -129.8354185 +Na -162.138980707 +Na2 -324.305758253 +NaCl -622.302681941 +O -75.0346863727 +O2 -150.257211855 +OH -75.702606031 +P -341.123323842 +P2 -682.426719839 +PH2 -342.362841467 +PH3 -342.999500313 +S -397.974918846 +S2 -796.11104887 +SO -473.198533019 +SO2 -548.428021035 +Si -289.219370343 +Si2 -578.55106368 +Si2H6 -582.273361844 +SiH2_1A1 -290.459375604 +SiH2_3B1 -290.425667827 +SiH3 -291.074303227 +SiH4 -291.726100458 +SiO -364.550675051 diff --git a/Data/data_very_last/G2_HF_VTZ_PBE_valence.dat b/Data/data_very_last/G2_HF_VTZ_PBE_valence.dat new file mode 100644 index 0000000..65acbac --- /dev/null +++ b/Data/data_very_last/G2_HF_VTZ_PBE_valence.dat @@ -0,0 +1,67 @@ +Be -14.6563385787 +BeH -15.2362787372 +C -37.7875071803 +C2H2 -77.2151661965 +C2H4 -78.4679921003 +C2H6 -79.7064122432 +CH -38.4209087511 +CH2_1A1 -39.0751269084 +CH2_3B1 -39.0886093066 +CH3 -39.7751344087 +CH3Cl -499.612966797 +CH4 -40.4545178978 +CN -92.5991756451 +CO -113.196939376 +CO2 -188.399837968 +CS -435.728716073 +Cl -459.702042082 +Cl2 -919.493628892 +ClF -559.452269703 +ClO -534.795296371 +F -99.6570772814 +F2 -199.37477024 +H -0.49980981 +H2CO -114.377820153 +H2O -76.3640032409 +H2O2 -151.418039141 +H2S -398.960017321 +H3COH -115.596526177 +H3CSH -438.207881302 +HCN -93.3087266628 +HCO -113.72444249 +HCl -460.370801728 +HF -100.379795125 +HOCl -535.458110893 +Li -7.469927089 +Li2 -14.9787374974 +LiF -107.344683046 +LiH -8.0618338064 +N -54.5250868154 +N2 -109.413063979 +N2H4 -111.737429395 +NH -55.1563462738 +NH2 -55.8133923333 +NH3 -56.4961864691 +NO -129.764110837 +Na -162.111765108 +Na2 -324.251061049 +NaCl -621.967468192 +O -74.9969127831 +O2 -150.183596629 +OH -75.6657791844 +P -340.829813186 +P2 -681.84316724 +PH2 -342.071728617 +PH3 -342.709597814 +S -397.671998727 +S2 -795.508161612 +SO -472.860281076 +SO2 -548.054826534 +Si -288.938672912 +Si2 -577.99195825 +Si2H6 -581.720555829 +SiH2_1A1 -290.180481412 +SiH2_3B1 -290.146794442 +SiH3 -290.796569189 +SiH4 -291.449730617 +SiO -364.234121694 diff --git a/Data/data_very_last/G2_cc-pVDZ.dat b/Data/data_very_last/G2_cc-pVDZ.dat new file mode 100644 index 0000000..8d8f26b --- /dev/null +++ b/Data/data_very_last/G2_cc-pVDZ.dat @@ -0,0 +1,67 @@ +Be -14.61741101 +BeH -15.18923334 +C -37.76050114 +C2H2 -77.1109468 +C2H4 -78.35649991 +C2H6 -79.5834817 +CH -38.38025056 +CH2_1A1 -39.02292896 +CH2_3B1 -39.04192746 +CH3 -39.71633284 +CH3Cl -499.44091892 +CH4 -40.38755496 +CN -92.49316793 +CO -113.05534345 +CO2 -188.149784 +CS -435.60599183 +Cl -459.59921683 +Cl2 -919.26412521 +ClF -559.19444863 +ClO -534.57426372 +F -99.52770333 +F2 -199.09818574 +H -0.4992784 +H2CO -114.22021595 +H2O -76.24165057 +H2O2 -151.19382739 +H2S -398.8641923 +H3COH -115.42044081 +H3CSH -438.05482386 +HCN -93.19016189 +HCO -113.57564188 +HCl -460.25501712 +HF -100.22866223 +HOCl -535.22969696 +Li -7.43263686 +Li2 -14.90139263 +LiF -107.15596609 +LiH -8.01472826 +N -54.47835898 +N2 -109.27677437 +N2H4 -111.56718685 +NH -55.09157748 +NH2 -55.73304031 +NH3 -56.4026668 +NO -129.59990735 +Na -161.85420851 +Na2 -323.73377653 +NaCl -621.59018413 +O -74.90996889 +O2 -149.98775604 +OH -75.55967664 +P -340.79165231 +P2 -681.72627866 +PH2 -342.00929124 +PH3 -342.63840859 +S -397.60087998 +S2 -795.33180604 +SO -472.6631306 +SO2 -547.72059833 +Si -288.91550937 +Si2 -577.92881827 +Si2H6 -581.6110694 +SiH2_1A1 -290.13799899 +SiH2_3B1 -290.10837062 +SiH3 -290.74828195 +SiH4 -291.39324391 +SiO -364.08184458 diff --git a/Data/data_very_last/G2_cc-pVTZ.dat b/Data/data_very_last/G2_cc-pVTZ.dat new file mode 100644 index 0000000..32c01e9 --- /dev/null +++ b/Data/data_very_last/G2_cc-pVTZ.dat @@ -0,0 +1,67 @@ +Be -14.62380792 +BeH -15.20308441 +C -37.7810206 +C2H2 -77.18883518 +C2H4 -78.44007967 +C2H6 -79.67630304 +CH -38.41102845 +CH2_1A1 -39.06254161 +CH2_3B1 -39.07822853 +CH3 -39.76151658 +CH3Cl -499.56566900 +CH4 -40.43863394 +CN -92.5699303 +CO -113.15667075 +CO2 -188.32915488 +CS -435.69480669 +Cl -459.67254947 +Cl2 -919.42921917 +ClF -559.38115561 +ClO -534.73620817 +F -99.62048161 +F2 -199.29758048 +H -0.49980981 +H2CO -114.33494314 +H2O -76.33264288 +H2O2 -151.35859879 +H2S -398.93650299 +H3COH -115.5511273 +H3CSH -438.16945291 +HCN -93.27659274 +HCO -113.68378145 +HCl -460.3382695 +HF -100.33872976 +HOCl -535.39624742 +Li -7.44606858 +Li2 -14.93107413 +LiF -107.27867911 +LiH -8.03671476 +N -54.51468703 +N2 -109.37539664 +N2H4 -111.69452439 +NH -55.14104826 +NH2 -55.79409667 +NH3 -56.4737212 +NO -129.71851403 +Na -161.86983034 +Na2 -323.76912633 +NaCl -621.69126301 +O -74.97407535 +O2 -150.13064236 +OH -75.63813567 +P -340.82179911 +P2 -681.81351504 +PH2 -342.05778624 +PH3 -342.69359077 +S -397.65413283 +S2 -795.46379099 +SO -472.81122658 +SO2 -547.97252336 +Si -288.93386799 +Si2 -577.97843816 +Si2H6 -581.69750121 +SiH2_1A1 -290.17162784 +SiH2_3B1 -290.13965157 +SiH3 -290.78701541 +SiH4 -291.43818631 +SiO -364.19634869 diff --git a/Data/data_very_last/data.py b/Data/data_very_last/data.py new file mode 100755 index 0000000..75b3517 --- /dev/null +++ b/Data/data_very_last/data.py @@ -0,0 +1,48 @@ +import sys +import os + + +system = [] +ev = [] +hf_lda = [] +val_lda = [] + + +filepath = 'G2_cc-pVDZ.dat' + +with open(filepath, "r") as fp: + cipsi = [] + for line in fp: + a=line.split() + cipsi.append(line.split()) + system.append(a[0]) + ev.append(a[1]) + + +#print cipsi + +filepath = 'data_HF_HF_PBE_VDZ' +with open(filepath, "r") as fp2: + for line in fp2: + a=line.split() + # print a[0], a[1] + hf_lda.append(a[1]) + val_lda.append(a[2]) + +file_PBE = open("G2_HF_VDZ_PBE.dat","w+") +count=0 +for e in ev: + file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n') + count += 1 + + +file_PBE_val = open("G2_HF_VDZ_PBE_valence.dat","w+") +count=0 +for e in ev: + if (count==1): + print float(e), float(val_lda[count]) , float(hf_lda[count]) + + file_PBE_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n') + count += 1 + + diff --git a/Data/data_very_last/data_HF_HF_LDA_VDZ b/Data/data_very_last/data_HF_HF_LDA_VDZ new file mode 100644 index 0000000..165f510 --- /dev/null +++ b/Data/data_very_last/data_HF_HF_LDA_VDZ @@ -0,0 +1,67 @@ +Be -0.0411296147 -0.0411296147 +BeH -0.0451441252 -0.0451441252 +C -0.0596400948 -0.0196079154 +C2H2 -0.1447817337 -0.0671835859 +C2H4 -0.1515731844 -0.0740277957 +C2H6 -0.1595428512 -0.0822919151 +CH -0.0671160495 -0.0278543747 +CH2_1A1 -0.0735597279 -0.0347291731 +CH2_3B1 -0.0696339082 -0.0303499043 +CH3 -0.0772677086 -0.0385113241 +CH3Cl -0.4080288503 -0.1080627995 +CH4 -0.0830680154 -0.0446146350 +CN -0.1479302840 -0.0691596707 +CO -0.1654829576 -0.0867147426 +CO2 -0.2672658812 -0.1494668260 +CS -0.3749338690 -0.0763549649 +Cl -0.3251401441 -0.0631178611 +Cl2 -0.6572320559 -0.1340710294 +ClF -0.4442213800 -0.1433467794 +ClO -0.4251254480 -0.1239451528 +F -0.1125623911 -0.0729429093 +F2 -0.2300211428 -0.1511956359 +H -0.0000000000 -0.0000000000 +H2CO -0.1747753150 -0.0965268201 +H2O -0.1083988800 -0.0688282490 +H2O2 -0.2069328805 -0.1277492915 +H2S -0.3142377199 -0.0556857074 +H3COH -0.1840452661 -0.1059341970 +H3CSH -0.3917753109 -0.0943363086 +HCN -0.1544689864 -0.0762035512 +HCO -0.1692308981 -0.0906859995 +HCl -0.3310620982 -0.0700176696 +HF -0.1214944464 -0.0820279678 +HOCl -0.4319445784 -0.1309667129 +Li -0.0364597210 -0.0364597210 +Li2 -0.0747509926 -0.0747509926 +LiF -0.1607048997 -0.1212934581 +LiH -0.0419158010 -0.0419158010 +N -0.0701772296 -0.0291411763 +N2 -0.1639810932 -0.0849527206 +N2H4 -0.1829082477 -0.1042417610 +NH -0.0799415810 -0.0398959563 +NH2 -0.0882673004 -0.0487779019 +NH3 -0.0952998140 -0.0561002845 +NO -0.1782463527 -0.0990231806 +Na -0.2474187269 -0.2099730117 +Na2 -0.4956378399 -0.4207270895 +NaCl -0.5829837698 -0.2842777447 +O -0.0913871825 -0.0510726535 +O2 -0.1924176938 -0.1129136546 +OH -0.1006544432 -0.0608649486 +P -0.2820743418 -0.0228206845 +P2 -0.5839018172 -0.0688786742 +PH2 -0.2943332032 -0.0374066483 +PH3 -0.2988649082 -0.0428681787 +S -0.3030748271 -0.0423700900 +S2 -0.6162627517 -0.0966613585 +SO -0.4046869780 -0.1055953787 +SO2 -0.5089885605 -0.1720725756 +Si -0.2715108970 -0.0146889095 +Si2 -0.5496120428 -0.0378535745 +Si2H6 -0.5729572730 -0.0652514765 +SiH2_1A1 -0.2813156033 -0.0262121690 +SiH2_3B1 -0.2779177055 -0.0224106797 +SiH3 -0.2835624081 -0.0290088942 +SiH4 -0.2881695092 -0.0344954204 +SiO -0.3779451953 -0.0829390482 diff --git a/Data/data_very_last/data_HF_HF_LDA_VTZ b/Data/data_very_last/data_HF_HF_LDA_VTZ new file mode 100644 index 0000000..b34d17b --- /dev/null +++ b/Data/data_very_last/data_HF_HF_LDA_VTZ @@ -0,0 +1,67 @@ +Be -0.0327989619 -0.0327989619 +BeH -0.0333783957 -0.0333783957 +C -0.0401180934 -0.0087235527 +C2H2 -0.0846600287 -0.0295043024 +C2H4 -0.0861107480 -0.0314246450 +C2H6 -0.0878140133 -0.0340012061 +CH -0.0414471551 -0.0119086496 +CH2_1A1 -0.0429131749 -0.0145175885 +CH2_3B1 -0.0407807740 -0.0124974926 +CH3 -0.0431055217 -0.0156850532 +CH3Cl -0.3169313421 -0.0535140766 +CH4 -0.0447724991 -0.0179900173 +CN -0.0910069418 -0.0323111518 +CO -0.1011784933 -0.0421741323 +CO2 -0.1600577487 -0.0731595759 +CS -0.3042591496 -0.0389546663 +Cl -0.2716002782 -0.0342124646 +Cl2 -0.5462128532 -0.0731229695 +ClF -0.3415498277 -0.0747425420 +ClO -0.3315172423 -0.0644934280 +F -0.0670869373 -0.0363843170 +F2 -0.1364016324 -0.0757527924 +H -0.0000000000 -0.0000000000 +H2CO -0.1022869366 -0.0452255209 +H2O -0.0619024891 -0.0324335933 +H2O2 -0.1209106213 -0.0614038500 +H2S -0.2624838289 -0.0277270525 +H3COH -0.1046444850 -0.0481890763 +H3CSH -0.3063300237 -0.0444245162 +HCN -0.0919635545 -0.0350973301 +HCO -0.1010735656 -0.0430329374 +HCl -0.2732711119 -0.0369889356 +HF -0.0702796165 -0.0403632348 +HOCl -0.3335305520 -0.0672089798 +Li -0.0252407584 -0.0252407584 +Li2 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re S Q Q Q