diff --git a/Data/data_last/G2_HF_VDZ_LDA.dat b/Data/data_last/G2_HF_VDZ_LDA.dat new file mode 100644 index 0000000..441cdb5 --- /dev/null +++ b/Data/data_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_last/G2_HF_VDZ_LDA_valence.dat b/Data/data_last/G2_HF_VDZ_LDA_valence.dat new file mode 100644 index 0000000..85f010e --- /dev/null +++ b/Data/data_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_last/data.py b/Data/data_last/data.py index 3a201ec..cdf6d92 100755 --- a/Data/data_last/data.py +++ b/Data/data_last/data.py @@ -8,7 +8,7 @@ hf_lda = [] val_lda = [] -filepath = 'G2_cc-pVTZ.dat' +filepath = 'G2_cc-pVDZ.dat' with open(filepath, "r") as fp: cipsi = [] @@ -21,7 +21,7 @@ with open(filepath, "r") as fp: #print cipsi -filepath = 'data_HF_pbe_VTZ' +filepath = 'data_HF_HF_LDA_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_PBE = open("G2_CIPSI_VTZ_pbe.dat","w+") +file_LDA = open("G2_HF_VDZ_LDA.dat","w+") count=0 for e in ev: - file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n') + file_LDA.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n') count += 1 -file_PBE_val = open("G2_CIPSI_VTZ_pbe_valence.dat","w+") +file_LDA_val = open("G2_HF_VDZ_LDA_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') + file_LDA_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n') count += 1