diff --git a/Data/data_last/G2_CIPSI_VTZ_pbe.dat b/Data/data_last/G2_CIPSI_VTZ_pbe.dat new file mode 100644 index 0000000..865ee00 --- /dev/null +++ b/Data/data_last/G2_CIPSI_VTZ_pbe.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_last/G2_CIPSI_VTZ_pbe_valence.dat b/Data/data_last/G2_CIPSI_VTZ_pbe_valence.dat new file mode 100644 index 0000000..8974239 --- /dev/null +++ b/Data/data_last/G2_CIPSI_VTZ_pbe_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_last/data.py b/Data/data_last/data.py index bc0c25b..3a201ec 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_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):