diff --git a/Data/data_last/G2_CIPSI_VTZ_PBE.dat b/Data/data_last/G2_CIPSI_VTZ_PBE.dat index 5934a8e..78ee4ec 100644 --- a/Data/data_last/G2_CIPSI_VTZ_PBE.dat +++ b/Data/data_last/G2_CIPSI_VTZ_PBE.dat @@ -8,60 +8,60 @@ CH -38.4512837768 CH2_1A1 -39.1041631916 CH2_3B1 -39.1182772683 CH3 -39.8035185851 -CH3Cl -499.944283248 +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 -438.532746036 -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 +CO -113.248150397 +CO2 -188.433008783 +CS -435.798660593 +Cl -459.839517819 +Cl2 -919.596187519 +ClF -559.732604949 +ClO -535.087657509 +F -99.9441923985 +F2 -199.949815535 +H -0.899242003 +H2CO -114.721689223 +H2O -76.7193889627 +H2O2 -151.429992593 +H2S -399.007896793 +H3COH -115.697193678 +H3CSH -438.315519288 +HCN -93.27659274 +HCO -113.68378145 +HCl -460.442752878 +HF -100.443213138 +HOCl -535.459926641 +Li -7.5097478011 +Li2 -15.0566138622 +LiF -107.404218842 +LiH -8.3462258067 +N -54.8241980767 +N2 -109.482018192 +N2H4 -111.801145942 +NH -55.5043413849 +NH2 -56.1573897962 +NH3 -56.5665419149 +NO -129.811334745 +Na -161.973254087 +Na2 -323.872550077 +NaCl -622.017036866 +O -75.2998492064 +O2 -150.205925846 +OH -75.7134191556 +P -341.211210757 +P2 -682.202926687 +PH2 -342.080309945 +PH3 -342.716114475 +S -397.698952676 +S2 -795.508610836 +SO -472.909730309 +SO2 -548.071027089 +Si -288.957370904 +Si2 -578.001941074 +Si2H6 -581.742063925 +SiH2_1A1 -290.216190555 +SiH2_3B1 -290.240797822 +SiH3 -290.888161662 +SiH4 -291.543559415 +SiO -364.301721795 diff --git a/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat b/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat index ac9e0cd..fc8e254 100644 --- a/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat +++ b/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat @@ -8,60 +8,60 @@ CH -38.4204720943 CH2_1A1 -39.0747376879 CH2_3B1 -39.089457399 CH3 -39.7759876006 -CH3Cl -499.624411009 +CH3Cl -499.615421254 CH4 -40.4554115428 CN -92.6013585185 -CO -113.199977211 -CO2 -188.407644441 -CS -435.729526518 -Cl -459.702435342 -Cl2 -919.495058537 -ClF -559.456639237 -ClO -534.798640642 -F -99.6606775689 -F2 -199.381693328 -H -0.49980981 -H2CO -114.381357429 -H2O -76.3664100105 -H2O2 -151.422924214 -H2S -398.960499282 -H3COH -115.600611071 -H3CSH -438.220255857 -HCN -93.3113966598 -HCO -113.72808334 -HCl -460.371314015 -HF -100.384071251 -HOCl -535.461911149 -Li -7.4685922849 -Li2 -14.9758939758 -LiF -107.347338481 -LiH -8.0602176739 -N -54.5251166857 -N2 -109.416105397 -N2H4 -111.741154303 -NH -55.1572789335 -NH2 -55.8146080313 -NH3 -56.4977073847 -NO -129.76819016 -Na -162.102040155 -Na2 -324.23178911 -NaCl -621.958741337 -O -74.99881531 -O2 -150.189340168 -OH -75.6678986024 -P -340.831235037 -P2 -681.844525759 -PH2 -342.072461619 -PH3 -342.710226543 -S -397.672641552 -S2 -795.510293462 -SO -472.864472491 -SO2 -548.063415649 -Si -288.939329878 -Si2 -577.993988819 -Si2H6 -581.722972085 -SiH2_1A1 -290.18060986 -SiH2_3B1 -290.148029821 -SiH3 -290.797507131 -SiH4 -291.450402612 -SiO -364.237306659 +CO -113.188098969 +CO2 -188.372461341 +CS -435.738113151 +Cl -459.751039031 +Cl2 -919.507708731 +ClF -559.415875438 +ClO -534.770927998 +F -99.6503674817 +F2 -199.363419847 +H -0.5752934373 +H2CO -114.397375612 +H2O -76.3950753518 +H2O2 -151.398794749 +H2S -398.976698949 +H3COH -115.635240148 +H3CSH -438.253565758 +HCN -93.27659274 +HCO -113.68378145 +HCl -460.384683789 +HF -100.385144049 +HOCl -535.430014551 +Li -7.4798357105 +Li2 -14.9953995535 +LiF -107.343004533 +LiH -8.0607110521 +N -54.5386833221 +N2 -109.424880411 +N2H4 -111.744008161 +NH -55.1918512053 +NH2 -55.8448996168 +NH3 -56.5085251198 +NO -129.75331795 +Na -161.91413223 +Na2 -323.81342822 +NaCl -621.724307525 +O -75.0071198649 +O2 -150.175983851 +OH -75.6834771614 +P -340.887462839 +P2 -681.879178769 +PH2 -342.080309945 +PH3 -342.716114475 +S -397.698952676 +S2 -795.508610836 +SO -472.879885951 +SO2 -548.041182731 +Si -288.957370904 +Si2 -578.001941074 +Si2H6 -581.707930866 +SiH2_1A1 -290.182057496 +SiH2_3B1 -290.180360327 +SiH3 -290.827724167 +SiH4 -291.484816223 +SiO -364.242978603 diff --git a/Data/data_last/data.py b/Data/data_last/data.py index 53da892..87d41ef 100755 --- a/Data/data_last/data.py +++ b/Data/data_last/data.py @@ -8,7 +8,7 @@ hf_lda = [] val_lda = [] -filepath = 'G2_cc-pVDZ.dat' +filepath = 'G2_cc-pVTZ.dat' with open(filepath, "r") as fp: cipsi = [] @@ -21,7 +21,7 @@ with open(filepath, "r") as fp: #print cipsi -filepath = 'data_HF_PBE_VDZ' +filepath = 'data_HF_PBE_VTZ' with open(filepath, "r") as fp2: for line in fp2: a=line.split() @@ -29,14 +29,14 @@ with open(filepath, "r") as fp2: hf_lda.append(a[1]) val_lda.append(a[2]) -file_PBE = open("G2_CIPSI_VDZ_PBE.dat","w+") +file_PBE = open("G2_CIPSI_VTZ_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_CIPSI_VDZ_PBE_valence.dat","w+") +file_PBE_val = open("G2_CIPSI_VTZ_PBE_valence.dat","w+") count=0 for e in ev: if (count==1): diff --git a/Data/data_last/data_HF_PBE_VTZ b/Data/data_last/data_HF_PBE_VTZ index 245666b..8f74494 100644 --- a/Data/data_last/data_HF_PBE_VTZ +++ b/Data/data_last/data_HF_PBE_VTZ @@ -8,60 +8,112 @@ CH -0.0402553268 -0.0094436443 CH2_1A1 -0.0416215816 -0.0121960779 CH2_3B1 -0.0400487383 -0.0112288690 CH3 -0.0420020051 -0.0144710206 -CH3Cl -0.3786142475 -0.0587420085 +CH3Cl -0.3698850729 -0.0497522536 CH4 -0.0435011721 -0.0167776028 CN -0.0914796470 -0.0314282185 +CN -0.0914796470 -0.0314282185 +CO -0.1038539029 -0.0433064613 CO -0.1038539029 -0.0433064613 CO2 -0.1669683487 -0.0784895606 +CO2 -0.1669683487 -0.0784895606 +CS -0.3514493393 -0.0347198279 CS -0.3514493393 -0.0347198279 Cl -0.3237107885 -0.0298858717 Cl2 -0.6522350554 -0.0658393670 ClF -0.3994321930 -0.0754836273 ClO -0.3867460827 -0.0624324718 +ClO -0.3867460827 -0.0624324718 +F -0.0713938032 -0.0401959589 F -0.0713938032 -0.0401959589 F2 -0.1460663779 -0.0841128482 +F2 -0.1460663779 -0.0841128482 +H -0.0000000000 -0.0000000000 H -0.0000000000 -0.0000000000 H2CO -0.1044833782 -0.0464142887 +H2CO -0.1044833782 -0.0464142887 +H2O -0.0636792211 -0.0337671305 H2O -0.0636792211 -0.0337671305 H2O2 -0.1255397322 -0.0643254235 +H2O2 -0.1255397322 -0.0643254235 +H2S -0.3095110467 -0.0239962921 H2S -0.3095110467 -0.0239962921 H3COH -0.1066215516 -0.0494837706 +H3COH -0.1066215516 -0.0494837706 +H3CSH -0.3632931249 -0.0508029453 H3CSH -0.3632931262 -0.0508029468 HCN -0.0928207149 -0.0348039198 +HCN -0.0928207149 -0.0348039198 +HCO -0.1034237474 -0.0443018901 HCO -0.1034237474 -0.0443018901 HCl -0.3257738564 -0.0330445149 +HCl -0.3257738564 -0.0330445149 +HF -0.0752834856 -0.0453414914 HF -0.0752834856 -0.0453414914 HOCl -0.3894116470 -0.0656637295 +HOCl -0.3894116470 -0.0656637295 +Li -0.0225237049 -0.0225237049 Li -0.0225237049 -0.0225237049 Li2 -0.0448198458 -0.0448198458 +Li2 -0.0448198458 -0.0448198458 +LiF -0.0985037289 -0.0686593706 LiF -0.0985037289 -0.0686593706 LiH -0.0235029139 -0.0235029139 +LiH -0.0235029139 -0.0235029139 +N -0.0445627146 -0.0104296557 N -0.0445627146 -0.0104296557 N2 -0.1011462516 -0.0407087568 +N2 -0.1011462516 -0.0407087568 +N2H4 -0.1053731046 -0.0466299131 N2H4 -0.1053731046 -0.0466299131 NH -0.0478115931 -0.0162306735 +NH -0.0478115931 -0.0162306735 +NH2 -0.0506238211 -0.0205113613 NH2 -0.0506238211 -0.0205113613 NH3 -0.0527749537 -0.0239861847 +NH3 -0.0527749537 -0.0239861847 +NO -0.1109873352 -0.0496761305 NO -0.1109873352 -0.0496761305 Na -0.2536086727 -0.2322098149 +Na -0.2536086727 -0.2322098149 +Na2 -0.5055206591 -0.4626627797 Na2 -0.5055206591 -0.4626627797 NaCl -0.5811598636 -0.2674783267 +NaCl -0.5811598636 -0.2674783267 +O -0.0573115436 -0.0247399600 O -0.0573115436 -0.0247399600 O2 -0.1205776161 -0.0586978077 +O2 -0.1205776161 -0.0586978077 +OH -0.0608209062 -0.0297629324 OH -0.0608209062 -0.0297629324 P -0.2877659514 -0.0094359270 +P -0.2877659514 -0.0094359270 +P2 -0.5850301932 -0.0310107188 P2 -0.5850301932 -0.0310107188 PH2 -0.2909868780 -0.0146753790 +PH2 -0.2909868780 -0.0146753790 +PH3 -0.2918527102 -0.0166357731 PH3 -0.2918527102 -0.0166357731 S -0.3061745192 -0.0185087225 +S -0.3061745192 -0.0185087225 +S2 -0.6188515627 -0.0465024715 S2 -0.6188515627 -0.0465024715 SO -0.3701804163 -0.0532459114 +SO -0.3701804163 -0.0532459114 +SO2 -0.4367558167 -0.0908922895 SO2 -0.4367558167 -0.0908922895 Si -0.2716784652 -0.0054618884 +Si -0.2716784652 -0.0054618884 +Si2 -0.5457046182 -0.0155506589 Si2 -0.5457046182 -0.0155506589 Si2H6 -0.5493713365 -0.0254708747 +Si2H6 -0.5493713365 -0.0254708747 +SiH2_1A1 -0.2736718366 -0.0089820201 SiH2_1A1 -0.2736718366 -0.0089820201 SiH2_3B1 -0.2728468508 -0.0083782513 +SiH2_3B1 -0.2728468508 -0.0083782513 +SiH3 -0.2738183016 -0.0104917213 SiH3 -0.2738183016 -0.0104917213 SiH4 -0.2742005187 -0.0122163017 +SiH4 -0.2742005187 -0.0122163017 +SiO -0.3369993833 -0.0409579691 SiO -0.3369993833 -0.0409579691