From 05ab62d20fe9654ab0a4dafbda47077421e3a7e3 Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 21 Mar 2019 17:42:05 +0100 Subject: [PATCH] added all G2 at CIPSI + RHF basis --- Data/data_last/G2_HF_VDZ_PBE.dat | 67 ++++++++++++++++++++++++ Data/data_last/G2_HF_VDZ_PBE_valence.dat | 67 ++++++++++++++++++++++++ Data/data_last/G2_HF_VTZ_LDA.dat | 67 ++++++++++++++++++++++++ Data/data_last/G2_HF_VTZ_LDA_valence.dat | 67 ++++++++++++++++++++++++ Data/data_last/G2_HF_VTZ_PBE.dat | 67 ++++++++++++++++++++++++ Data/data_last/G2_HF_VTZ_PBE_valence.dat | 67 ++++++++++++++++++++++++ Data/data_last/data.py | 10 ++-- Data/data_last/data_HF_HF_LDA_VDZ | 67 ++++++++++++++++++++++++ Data/data_last/data_HF_HF_LDA_VTZ | 67 ++++++++++++++++++++++++ Data/data_last/data_HF_HF_PBE_VDZ | 67 ++++++++++++++++++++++++ Data/data_last/data_HF_HF_PBE_VTZ | 67 ++++++++++++++++++++++++ Data/data_last/data_HF_pbe_VDZ | 67 ++++++++++++++++++++++++ Data/data_last/data_HF_pbe_VTZ | 67 ++++++++++++++++++++++++ 13 files changed, 809 insertions(+), 5 deletions(-) create mode 100644 Data/data_last/G2_HF_VDZ_PBE.dat create mode 100644 Data/data_last/G2_HF_VDZ_PBE_valence.dat create mode 100644 Data/data_last/G2_HF_VTZ_LDA.dat create mode 100644 Data/data_last/G2_HF_VTZ_LDA_valence.dat create mode 100644 Data/data_last/G2_HF_VTZ_PBE.dat create mode 100644 Data/data_last/G2_HF_VTZ_PBE_valence.dat create mode 100644 Data/data_last/data_HF_HF_LDA_VDZ create mode 100644 Data/data_last/data_HF_HF_LDA_VTZ create mode 100644 Data/data_last/data_HF_HF_PBE_VDZ create mode 100644 Data/data_last/data_HF_HF_PBE_VTZ create mode 100644 Data/data_last/data_HF_pbe_VDZ create mode 100644 Data/data_last/data_HF_pbe_VTZ diff --git a/Data/data_last/G2_HF_VDZ_PBE.dat b/Data/data_last/G2_HF_VDZ_PBE.dat new file mode 100644 index 0000000..a4e11ee --- /dev/null +++ b/Data/data_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_last/G2_HF_VDZ_PBE_valence.dat b/Data/data_last/G2_HF_VDZ_PBE_valence.dat new file mode 100644 index 0000000..d374a3b --- /dev/null +++ b/Data/data_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_last/G2_HF_VTZ_LDA.dat b/Data/data_last/G2_HF_VTZ_LDA.dat new file mode 100644 index 0000000..8ff9e61 --- /dev/null +++ b/Data/data_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_last/G2_HF_VTZ_LDA_valence.dat b/Data/data_last/G2_HF_VTZ_LDA_valence.dat new file mode 100644 index 0000000..d562a99 --- /dev/null +++ b/Data/data_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_last/G2_HF_VTZ_PBE.dat b/Data/data_last/G2_HF_VTZ_PBE.dat new file mode 100644 index 0000000..846a32c --- /dev/null +++ b/Data/data_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_last/G2_HF_VTZ_PBE_valence.dat b/Data/data_last/G2_HF_VTZ_PBE_valence.dat new file mode 100644 index 0000000..65acbac --- /dev/null +++ b/Data/data_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_last/data.py b/Data/data_last/data.py index cdf6d92..75b3517 100755 --- a/Data/data_last/data.py +++ b/Data/data_last/data.py @@ -21,7 +21,7 @@ with open(filepath, "r") as fp: #print cipsi -filepath = 'data_HF_HF_LDA_VDZ' +filepath = 'data_HF_HF_PBE_VDZ' with open(filepath, "r") as fp2: for line in fp2: a=line.split() @@ -29,20 +29,20 @@ with open(filepath, "r") as fp2: hf_lda.append(a[1]) val_lda.append(a[2]) -file_LDA = open("G2_HF_VDZ_LDA.dat","w+") +file_PBE = open("G2_HF_VDZ_PBE.dat","w+") count=0 for e in ev: - file_LDA.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n') + file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n') count += 1 -file_LDA_val = open("G2_HF_VDZ_LDA_valence.dat","w+") +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_LDA_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n') + file_PBE_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n') count += 1 diff --git a/Data/data_last/data_HF_HF_LDA_VDZ b/Data/data_last/data_HF_HF_LDA_VDZ new file mode 100644 index 0000000..165f510 --- /dev/null +++ b/Data/data_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_last/data_HF_HF_LDA_VTZ b/Data/data_last/data_HF_HF_LDA_VTZ new file mode 100644 index 0000000..b34d17b --- /dev/null +++ b/Data/data_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 -0.0505295661 -0.0505295661 +LiF -0.0971350781 -0.0671181109 +LiH -0.0267162649 -0.0267162649 +N -0.0449296693 -0.0134418642 +N2 -0.0988142858 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