diff --git a/Big_data/produce_data_DFT.py b/Big_data/produce_data_DFT.py new file mode 100755 index 0000000..b1229b3 --- /dev/null +++ b/Big_data/produce_data_DFT.py @@ -0,0 +1,49 @@ +#!/usr/bin/env python2 + +import sys + +basis = sys.argv[1] + +filecc = "data_CC_"+basis+"_g09" +fileLDA = "data_LDA_"+basis +filePBE = "data_PBE_"+basis + +cc = [] +LDA_ful = [] +LDA_val = [] +PBE_ful = [] +PBE_val = [] +system = [] + +with open(filecc, "r") as fp: + for line in fp: + a=line.split() + system.append(a[0]) + b = a[1].replace("D","E") + cc.append(float(b)) + +with open(fileLDA, "r") as fp: + for line in fp: + a=line.split() + LDA_ful.append(float(a[1])) + LDA_val.append(float(a[2])) + +with open(filePBE, "r") as fp: + for line in fp: + a=line.split() + PBE_ful.append(float(a[1])) + PBE_val.append(float(a[2])) + +file_output_cc = open("data_CC_"+basis,"w+") +file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+") +file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+") +file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+") +file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+") +icount = 0 +for e in cc: + file_output_cc.write(system[icount]+' '+str(e) +'\n') + file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n') + file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n') + file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n') + file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n') + icount += 1 diff --git a/Big_data/vdz/data_CC+LDA_ful_vdz b/Big_data/vdz/data_CC+LDA_ful_vdz new file mode 100644 index 0000000..8dfbcda --- /dev/null +++ b/Big_data/vdz/data_CC+LDA_ful_vdz @@ -0,0 +1,68 @@ +Be -14.6579722059 +BeH -15.2333775837 +C -37.8199644218 +C2H2 -77.2536034648 +C2H4 -78.5063388768 +C2H6 -79.7420475112 +CH -38.4469477581 +CH2_1A1 -39.0957974576 +CH2_3B1 -39.1111682586 +CH3 -39.7931657917 +CH3Cl -499.848610192 +CH4 -40.4701938959 +CN -92.6383412936 +CO -113.219990032 +CO2 -188.414953203 +CS -435.979479227 +Cl -459.923990294 +Cl2 -919.920802819 +ClF -559.638071765 +ClO -534.99896492 +F -99.6401033297 +F2 -199.326292716 +H -0.49927840342 +H2CO -114.393359656 +H2O -76.3495228696 +H2O2 -151.400630931 +H2S -399.179266256 +H3COH -115.60443958 +H3CSH -438.446712252 +HCN -93.3427418007 +HCO -113.745130228 +HCl -460.585661739 +HF -100.349637421 +HOCl -535.660737039 +Li -7.46887960038 +Li2 -14.9753845259 +LiF -107.315615129 +LiH -8.0563323221 +Mg -199.894358767 +N -54.5486101657 +N2 -109.439416962 +N2H4 -111.753525346 +NH -55.171320476 +NH2 -55.8210126465 +NH3 -56.4976254753 +NO -129.77628011 +Na -162.100445368 +Na2 -324.22622859 +NaCl -622.171563545 +O -75.0012773026 +O2 -150.177725434 +OH -75.6599267096 +P -341.073399372 +P2 -682.307856357 +PH2 -342.302904125 +PH3 -342.936477625 +S -397.903573527 +S2 -795.946851978 +SO -473.066976568 +SO2 -548.225397742 +Si -289.186543405 +Si2 -578.477954327 +Si2H6 -582.183474712 +SiH2_1A1 nan +SiH2_3B1 nan +SiH3 -291.031621264 +SiH4 -291.680851173 +SiO -364.458391562 diff --git a/Big_data/vdz/data_CC+LDA_val_vdz b/Big_data/vdz/data_CC+LDA_val_vdz new file mode 100644 index 0000000..5fac8bc --- /dev/null +++ b/Big_data/vdz/data_CC+LDA_val_vdz @@ -0,0 +1,68 @@ +Be -14.6579722059 +BeH -15.2333775837 +C -37.7787255617 +C2H2 -77.1739887089 +C2H4 -78.4268831456 +C2H6 -79.6630001365 +CH -38.4065167259 +CH2_1A1 -39.0558719121 +CH2_3B1 -39.0709621898 +CH3 -39.7534788833 +CH3Cl -499.542510012 +CH4 -40.4308451649 +CN -92.557074026 +CO -113.138175139 +CO2 -188.292464324 +CS -435.675786109 +Cl -459.656784342 +Cl2 -919.387152184 +ClF -559.329624267 +ClO -534.690547417 +F -99.5980833837 +F2 -199.242631713 +H -0.49927840342 +H2CO -114.312315141 +H2O -76.3081569932 +H2O2 -151.317714117 +H2S -398.916836635 +H3COH -115.523652729 +H3CSH -438.144524263 +HCN -93.2619836772 +HCO -113.66367518 +HCl -460.319359559 +HF -100.307849803 +HOCl -535.352681707 +Li -7.46887960038 +Li2 -14.9753845259 +LiF -107.273913825 +LiH -8.0563323221 +Mg -199.852558295 +N -54.5063334836 +N2 -109.357413837 +N2H4 -111.67224306 +NH -55.129840677 +NH2 -55.7801325405 +NH3 -56.4571223616 +NO -129.69367951 +Na -162.058196374 +Na2 -324.141721915 +NaCl -621.862877323 +O -74.9590360848 +O2 -150.094389957 +OH -75.6182614555 +P -340.811890045 +P2 -681.787574076 +PH2 -342.043367148 +PH3 -342.677813258 +S -397.6392454 +S2 -795.419667052 +SO -472.762245818 +SO2 -547.881152702 +Si -288.92821963 +Si2 -577.962828396 +Si2H6 -581.672073051 +SiH2_1A1 nan +SiH2_3B1 nan +SiH3 -290.775315479 +SiH4 -291.425309549 +SiO -364.159671707 diff --git a/Big_data/vdz/data_CC+PBE_ful_vdz b/Big_data/vdz/data_CC+PBE_ful_vdz new file mode 100644 index 0000000..a38c5ef --- /dev/null +++ b/Big_data/vdz/data_CC+PBE_ful_vdz @@ -0,0 +1,68 @@ +Be -14.6541921394 +BeH -15.2292731369 +C -37.8158534001 +C2H2 -77.2536825651 +C2H4 -78.5059101577 +C2H6 -79.7410424368 +CH -38.4444285922 +CH2_1A1 -39.0944177183 +CH2_3B1 -39.108620612 +CH3 -39.7918038519 +CH3Cl -499.913354805 +CH4 -40.4694910055 +CN -92.6404320878 +CO -113.227175937 +CO2 -188.430842403 +CS -436.037578842 +Cl -459.987371058 +Cl2 -920.051091782 +ClF -559.715190122 +ClO -535.069824591 +F -99.6498610963 +F2 -199.349431584 +H -0.49927840342 +H2CO -114.400628017 +H2O -76.3563792912 +H2O2 -151.413991663 +H2S -399.236836958 +H3COH -115.611243783 +H3CSH -438.504233159 +HCN -93.3461993573 +HCO -113.751684801 +HCl -460.650456332 +HF -100.36177463 +HOCl -535.732644864 +Li -7.46548975778 +Li2 -14.9679940884 +LiF -107.322902883 +LiH -8.0517463677 +Mg -199.930797072 +N -54.545274297 +N2 -109.446498175 +N2H4 -111.75908567 +NH -55.1705547971 +NH2 -55.8222055064 +NH3 -56.5001901425 +NO -129.785471893 +Na -162.131560007 +Na2 -324.28817481 +NaCl -622.266225104 +O -75.0038329071 +O2 -150.188981159 +OH -75.6649212788 +P -341.122544585 +P2 -682.412346775 +PH2 -342.353497031 +PH3 -342.987610922 +S -397.958959803 +S2 -796.062062335 +SO -473.130759998 +SO2 -548.299886885 +Si -289.231361302 +Si2 -578.56994727 +Si2H6 -582.275150219 +SiH2_1A1 nan +SiH2_3B1 nan +SiH3 -291.076775109 +SiH4 -291.726186439 +SiO -364.511671407 diff --git a/Big_data/vdz/data_CC+PBE_val_vdz b/Big_data/vdz/data_CC+PBE_val_vdz new file mode 100644 index 0000000..ab44583 --- /dev/null +++ b/Big_data/vdz/data_CC+PBE_val_vdz @@ -0,0 +1,68 @@ +Be -14.6541921394 +BeH -15.2292731369 +C -37.7757651496 +C2H2 -77.1758679532 +C2H4 -78.428323527 +C2H6 -79.6637996171 +CH -38.4051152543 +CH2_1A1 -39.0555383975 +CH2_3B1 -39.0693215077 +CH3 -39.7530189089 +CH3Cl -499.542753959 +CH4 -40.4309814179 +CN -92.560705507 +CO -113.146526768 +CO2 -188.309366896 +CS -435.675026159 +Cl -459.654858019 +Cl2 -919.386624511 +ClF -559.341500365 +ClO -534.695961415 +F -99.6078818509 +F2 -199.265939333 +H -0.49927840342 +H2CO -114.320577914 +H2O -76.3151433077 +H2O2 -151.33130931 +H2S -398.914357262 +H3COH -115.531515605 +H3CSH -438.142999213 +HCN -93.2666626058 +HCO -113.671366935 +HCl -460.318663774 +HF -100.32026148 +HOCl -535.359284328 +Li -7.46548975778 +Li2 -14.9679940884 +LiF -107.281539453 +LiH -8.0517463677 +Mg -199.902108035 +N -54.5026215 +N2 -109.365262933 +N2H4 -111.678653256 +NH -55.1291691371 +NH2 -55.781617533 +NH3 -56.4600254032 +NO -129.703403381 +Na -162.10277358 +Na2 -324.230468886 +NaCl -621.90568321 +O -74.9612424273 +O2 -150.105842245 +OH -75.623249912 +P -340.807100209 +P2 -681.783544583 +PH2 -342.03957117 +PH3 -342.674309216 +S -397.635012362 +S2 -795.415505164 +SO -472.766361685 +SO2 -547.895789242 +Si -288.924775313 +Si2 -577.957798579 +Si2H6 -581.665435081 +SiH2_1A1 nan +SiH2_3B1 nan +SiH3 -290.771528374 +SiH4 -291.421421968 +SiO -364.164148528 diff --git a/Big_data/vdz/data_CC_vdz b/Big_data/vdz/data_CC_vdz new file mode 100644 index 0000000..11f435d --- /dev/null +++ b/Big_data/vdz/data_CC_vdz @@ -0,0 +1,68 @@ +Be -14.616842595 +BeH -15.188237812 +C -37.760324327 +C2H2 -77.108707577 +C2H4 -78.354582318 +C2H6 -79.582627286 +CH -38.379911849 +CH2_1A1 -39.022428864 +CH2_3B1 -39.041486776 +CH3 -39.715947366 +CH3Cl -499.44005433 +CH4 -40.387265518 +CN -92.490344174 +CO -113.05456271 +CO2 -188.14771875 +CS -435.60464203 +Cl -459.59885015 +Cl2 -919.26390611 +ClF -559.19399877 +ClO -534.57410732 +F -99.527540939 +F2 -199.09605301 +H -0.49927840342 +H2CO -114.21852437 +H2O -76.241194921 +H2O2 -151.19371085 +H2S -398.8650923 +H3COH -115.42046104 +H3CSH -438.05495117 +HCN -93.188167617 +HCO -113.57595116 +HCl -460.25461199 +HF -100.22815608 +HOCl -535.22898901 +Li -7.43241987968 +Li2 -14.900633378 +LiF -107.15492553 +LiH -8.0144188869 +Mg -199.64117343 +N -54.478432936 +N2 -109.27547265 +N2H4 -111.57050241 +NH -55.091448548 +NH2 -55.732869714 +NH3 -56.402462813 +NO -129.59804235 +Na -161.853026642 +Na2 -323.73043273 +NaCl -621.58857752 +O -74.90989012 +O2 -149.98528959 +OH -75.559315945 +P -340.79132503 +P2 -681.72398707 +PH2 -342.0085528 +PH3 -342.63762418 +S -397.6004987 +S2 -795.33090904 +SO -472.66249747 +SO2 -547.7167092 +Si -288.91503251 +Si2 -577.92718865 +Si2H6 -581.61107115 +SiH2_1A1 -290.1374325 +SiH2_3B1 -290.10776142 +SiH3 -290.74824476 +SiH4 -291.39270607 +SiO -364.08048254 diff --git a/Big_data/vdz/data_CC_vdz_g09 b/Big_data/vdz/data_CC_vdz_g09 new file mode 100644 index 0000000..9e69fe6 --- /dev/null +++ b/Big_data/vdz/data_CC_vdz_g09 @@ -0,0 +1,68 @@ +Be -0.14616842595D+02 +BeH -0.15188237812D+02 +C -0.37760324327D+02 +C2H2 -0.77108707577D+02 +C2H4 -0.78354582318D+02 +C2H6 -0.79582627286D+02 +CH -0.38379911849D+02 +CH2_1A1 -0.39022428864D+02 +CH2_3B1 -0.39041486776D+02 +CH3 -0.39715947366D+02 +CH3Cl -0.49944005433D+03 +CH4 -0.40387265518D+02 +CN -0.92490344174D+02 +CO -0.11305456271D+03 +CO2 -0.18814771875D+03 +CS -0.43560464203D+03 +Cl -0.45959885015D+03 +Cl2 -0.91926390611D+03 +ClF -0.55919399877D+03 +ClO -0.53457410732D+03 +F -0.99527540939D+02 +F2 -0.19909605301D+03 +H -0.499278403420 +H2CO -0.11421852437D+03 +H2O -0.76241194921D+02 +H2O2 -0.15119371085D+03 +H2S -0.39886509230D+03 +H3COH -0.11542046104D+03 +H3CSH -0.43805495117D+03 +HCN -0.93188167617D+02 +HCO -0.11357595116D+03 +HCl -0.46025461199D+03 +HF -0.10022815608D+03 +HOCl -0.53522898901D+03 +Li -7.43241987968 +Li2 -0.14900633378D+02 +LiF -0.10715492553D+03 +LiH -0.80144188869D+01 +Mg -0.19964117343D+03 +N -0.54478432936D+02 +N2 -0.10927547265D+03 +N2H4 -0.11157050241D+03 +NH -0.55091448548D+02 +NH2 -0.55732869714D+02 +NH3 -0.56402462813D+02 +NO -0.12959804235D+03 +Na -161.853026642 +Na2 -0.32373043273D+03 +NaCl -0.62158857752D+03 +O -0.74909890120D+02 +O2 -0.14998528959D+03 +OH -0.75559315945D+02 +P -0.34079132503D+03 +P2 -0.68172398707D+03 +PH2 -0.34200855280D+03 +PH3 -0.34263762418D+03 +S -0.39760049870D+03 +S2 -0.79533090904D+03 +SO -0.47266249747D+03 +SO2 -0.54771670920D+03 +Si -0.28891503251D+03 +Si2 -0.57792718865D+03 +Si2H6 -0.58161107115D+03 +SiH2_1A1 -0.29013743250D+03 +SiH2_3B1 -0.29010776142D+03 +SiH3 -0.29074824476D+03 +SiH4 -0.29139270607D+03 +SiO -0.36408048254D+03 diff --git a/Big_data/vdz/data_HF_vdz b/Big_data/vdz/data_HF_vdz new file mode 100644 index 0000000..f34eaf4 --- /dev/null +++ b/Big_data/vdz/data_HF_vdz @@ -0,0 +1,68 @@ +Be -14.57233763095975 +BeH -15.14944105168636 +C -37.68241788147697 +C2H2 -76.82592334985850 +C2H4 -78.04007549141934 +C2H6 -79.23490630991868 +CH -38.26868990365019 +CH2_1A1 -38.88078815371200 +CH2_3B1 -38.92143147431442 +CH3 -39.55963426168379 +CH3Cl -499.1177963325864 +CH4 -40.19870886803566 +CN -92.19643276876862 +CO -112.7490226770811 +CO2 -187.6505541073124 +CS -435.3295163334384 +Cl -459.4671805871486 +Cl2 -918.9609463729460 +ClF -558.8441089581622 +ClO -534.2511260050380 +F -99.37186194017748 +F2 -198.6875949837574 +H -0.4992784034195832 +H2CO -113.8764549841933 +H2O -76.02652628003464 +H2O2 -150.7842105444468 +H2S -398.6945595492011 +H3COH -115.0491170646377 +H3CSH -437.7255345912816 +HCN -92.88339434576352 +HCO -113.2535258863265 +HCl -460.0894235831447 +HF -100.0193125151421 +HOCl -534.8727072271466 +Li -7.432419879674312 +Li2 -14.86982098302954 +LiF -106.9451229522251 +LiH -7.983683496756070 +Mg -199.6082970287379 +N -54.38841423703824 +N2 -108.9539745907070 +N2H4 -111.1860522419988 +NH -54.95942922664231 +NH2 -55.56260364644868 +NH3 -56.19550776567755 +NO -129.2535768586835 +Na -161.8530266435598 +Na2 -323.7040563975581 +NaCl -621.4336177391896 +O -74.78751307466443 +O2 -149.6082988699372 +OH -75.38981150133118 +P -340.7090141166056 +P2 -681.4656970633152 +PH2 -341.8674853239523 +PH3 -342.4703440857542 +S -397.4928397494306 +S2 -795.0493355261214 +SO -472.3325188309178 +SO2 -547.1786171115622 +Si -288.8464369232282 +Si2 -577.7563198549419 +Si2H6 -581.3390743613608 +SiH2_1A1 -290.0186293380384 +SiH2_3B1 -290.0098623342276 +SiH3 -290.6236219752521 +SiH4 -291.2428881740005 +SiO -363.7898701633387 diff --git a/Big_data/vdz/data_HF_vdz_g09 b/Big_data/vdz/data_HF_vdz_g09 new file mode 100644 index 0000000..e3dae97 --- /dev/null +++ b/Big_data/vdz/data_HF_vdz_g09 @@ -0,0 +1,68 @@ +Be -14.5723376310 +BeH -15.1494410529 +C -37.6824178815 +C2H2 -76.8259233629 +C2H4 -78.0400754939 +C2H6 -79.2349063082 +CH -38.2686899031 +CH2_1A1 -38.8807881466 +CH2_3B1 -38.9214314737 +CH3 -39.5596342594 +CH3Cl -499.117796154 +CH4 -40.1987088666 +CN -92.1964327314 +CO -112.749022634 +CO2 -187.650554012 +CS -435.329516174 +Cl -459.467180438 +Cl2 -918.960946061 +ClF -558.844108818 +ClO -534.251125842 +F -99.3718619401 +F2 -198.687594974 +H -0.499278403420 +H2CO -113.876455008 +H2O -76.0265262687 +H2O2 -150.784210559 +H2S -398.694559396 +H3COH -115.049117052 +H3CSH -437.725534429 +HCN -92.8833943535 +HCO -113.253525917 +HCl -460.089423421 +HF -100.019312518 +HOCl -534.872707056 +Li -7.43241987968 +Li2 -14.8698209829 +LiF -106.945122949 +LiH -7.98368349655 +Mg -199.608296959 +N -54.3884142370 +N2 -108.953974619 +N2H4 -111.186052245 +NH -54.9594292312 +NH2 -55.5626036604 +NH3 -56.1955077685 +NO -129.253576814 +Na -161.853026642 +Na2 -323.704056379 +NaCl -621.433617551 +O -74.7875130746 +O2 -149.608298930 +OH -75.3898114897 +P -340.709013984 +P2 -681.465696773 +PH2 -341.867485182 +PH3 -342.470343938 +S -397.492839610 +S2 -795.049335221 +SO -472.332518694 +SO2 -547.178616963 +Si -288.846436796 +Si2 -577.756319584 +Si2H6 -581.339074077 +SiH2_1A1 -290.018350426 +SiH2_3B1 -290.009753270 +SiH3 -290.623621842 +SiH4 -291.242888037 +SiO -363.789870034 diff --git a/Big_data/vdz/data_LDA_vdz b/Big_data/vdz/data_LDA_vdz new file mode 100644 index 0000000..ed19af4 --- /dev/null +++ b/Big_data/vdz/data_LDA_vdz @@ -0,0 +1,68 @@ +Be -0.0411296109 -0.0411296109 +BeH -0.0451397717 -0.0451397717 +C -0.0596400948 -0.0184012347 +C2H2 -0.1448958878 -0.0652811319 +C2H4 -0.1517565588 -0.0723008276 +C2H6 -0.1594202252 -0.0803728505 +CH -0.0670359091 -0.0266048769 +CH2_1A1 -0.0733685936 -0.0334430481 +CH2_3B1 -0.0696814826 -0.0294754138 +CH3 -0.0772184257 -0.0375315173 +CH3Cl -0.4085558624 -0.1024556819 +CH4 -0.0829283779 -0.0435796469 +CN -0.1479971196 -0.0667298520 +CO -0.1654273215 -0.0836124285 +CO2 -0.2672344533 -0.1447455736 +CS -0.3748371970 -0.0711440795 +Cl -0.3251401441 -0.0579341920 +Cl2 -0.6568967089 -0.1232460738 +ClF -0.4440729953 -0.1356254968 +ClO -0.4248576002 -0.1164400971 +F -0.1125623907 -0.0705424447 +F2 -0.2302397062 -0.1465787028 +H -0.0000000000 -0.0000000000 +H2CO -0.1748352859 -0.0937907711 +H2O -0.1083279486 -0.0669620722 +H2O2 -0.2069200812 -0.1240032674 +H2S -0.3141739560 -0.0517443352 +H3COH -0.1839785398 -0.1031916885 +H3CSH -0.3917610816 -0.0895730926 +HCN -0.1545741837 -0.0738160602 +HCO -0.1691790677 -0.0877240197 +HCl -0.3310497494 -0.0647475685 +HF -0.1214813406 -0.0796937228 +HOCl -0.4317480291 -0.1236926972 +Li -0.0364597207 -0.0364597207 +Li2 -0.0747511479 -0.0747511479 +LiF -0.1606895994 -0.1189882948 +LiH -0.0419134352 -0.0419134352 +Mg -0.2531853369 -0.2113848654 +N -0.0701772297 -0.0279005476 +N2 -0.1639443118 -0.0819411870 +N2H4 -0.1830229364 -0.1017406503 +NH -0.0798719280 -0.0383921290 +NH2 -0.0881429325 -0.0472628265 +NH3 -0.0951626623 -0.0546595486 +NO -0.1782377596 -0.0956371596 +Na -0.2474187261 -0.2051697323 +Na2 -0.4957958603 -0.4112891849 +NaCl -0.5829860248 -0.2742998032 +O -0.0913871826 -0.0491459648 +O2 -0.1924358435 -0.1091003668 +OH -0.1006107646 -0.0589455105 +P -0.2820743418 -0.0205650148 +P2 -0.5838692875 -0.0635870062 +PH2 -0.2943513251 -0.0348143475 +PH3 -0.2988534453 -0.0401890780 +S -0.3030748271 -0.0387466998 +S2 -0.6159429379 -0.0887580120 +SO -0.4044790978 -0.0997483477 +SO2 -0.5086885425 -0.1644435016 +Si -0.2715108952 -0.0131871202 +Si2 -0.5507656768 -0.0356397461 +Si2H6 -0.5724035623 -0.0610019011 +SiH2_1A1 NaN NaN +SiH2_3B1 NaN NaN +SiH3 -0.2833765038 -0.0270707189 +SiH4 -0.2881451031 -0.0326034795 +SiO -0.3779090216 -0.0791891674 diff --git a/Big_data/vdz/data_PBE_vdz b/Big_data/vdz/data_PBE_vdz new file mode 100644 index 0000000..ebe253b --- /dev/null +++ b/Big_data/vdz/data_PBE_vdz @@ -0,0 +1,68 @@ +Be -0.0373495444 -0.0373495444 +BeH -0.0410353249 -0.0410353249 +C -0.0555290731 -0.0154408226 +C2H2 -0.1449749881 -0.0671603762 +C2H4 -0.1513278397 -0.0737412090 +C2H6 -0.1584151508 -0.0811723311 +CH -0.0645167432 -0.0252034053 +CH2_1A1 -0.0719888543 -0.0331095335 +CH2_3B1 -0.0671338360 -0.0278347317 +CH3 -0.0758564859 -0.0370715429 +CH3Cl -0.4733004748 -0.1026996287 +CH4 -0.0822254875 -0.0437158999 +CN -0.1500879138 -0.0703613330 +CO -0.1726132269 -0.0919640581 +CO2 -0.2831236534 -0.1616481462 +CS -0.4329368116 -0.0703841291 +Cl -0.3885209083 -0.0560078694 +Cl2 -0.7871856722 -0.1227184008 +ClF -0.5211913520 -0.1475015946 +ClO -0.4957172706 -0.1218540945 +F -0.1223201573 -0.0803409119 +F2 -0.2533785738 -0.1698863231 +H 0.0000000000 0.0000000000 +H2CO -0.1821036470 -0.1020535445 +H2O -0.1151843702 -0.0739483867 +H2O2 -0.2202808130 -0.1375984600 +H2S -0.3717446584 -0.0492649617 +H3COH -0.1907827429 -0.1110545651 +H3CSH -0.4492819889 -0.0880480425 +HCN -0.1580317403 -0.0784949888 +HCO -0.1757336411 -0.0954157746 +HCl -0.3958443424 -0.0640517843 +HF -0.1336185503 -0.0921053995 +HOCl -0.5036558536 -0.1302953182 +Li -0.0330698781 -0.0330698781 +Li2 -0.0673607104 -0.0673607104 +LiF -0.1679773531 -0.1266139230 +LiH -0.0373274808 -0.0373274808 +Mg -0.2896236416 -0.2609346054 +N -0.0668413610 -0.0241885640 +N2 -0.1710255251 -0.0897902826 +N2H4 -0.1885832595 -0.1081508455 +NH -0.0791062491 -0.0377205891 +NH2 -0.0893357924 -0.0487478190 +NH3 -0.0977273295 -0.0575625902 +NO -0.1874295428 -0.1053610308 +Na -0.2785333650 -0.2497469380 +Na2 -0.5577420799 -0.5000361560 +NaCl -0.6776475844 -0.3171056901 +O -0.0939427871 -0.0513523073 +O2 -0.2036915694 -0.1205526547 +OH -0.1056053338 -0.0639339670 +P -0.3312195545 -0.0157751787 +P2 -0.6883597046 -0.0595575128 +PH2 -0.3449442313 -0.0310183698 +PH3 -0.3499867422 -0.0366850358 +S -0.3584611026 -0.0345136617 +S2 -0.7311532954 -0.0845961237 +SO -0.4682625281 -0.1038642151 +SO2 -0.5831776854 -0.1790800416 +Si -0.3163287916 -0.0097428029 +Si2 -0.6427586203 -0.0306099293 +Si2H6 -0.6640790687 -0.0543639312 +SiH2_1A1 NaN NaN +SiH2_3B1 NaN NaN +SiH3 -0.3285303494 -0.0232836139 +SiH4 -0.3334803690 -0.0287158979 +SiO -0.4311888674 -0.0836659882 diff --git a/Big_data/vdz/produce_data_DFT.py b/Big_data/vdz/produce_data_DFT.py new file mode 100755 index 0000000..b1229b3 --- /dev/null +++ b/Big_data/vdz/produce_data_DFT.py @@ -0,0 +1,49 @@ +#!/usr/bin/env python2 + +import sys + +basis = sys.argv[1] + +filecc = "data_CC_"+basis+"_g09" +fileLDA = "data_LDA_"+basis +filePBE = "data_PBE_"+basis + +cc = [] +LDA_ful = [] +LDA_val = [] +PBE_ful = [] +PBE_val = [] +system = [] + +with open(filecc, "r") as fp: + for line in fp: + a=line.split() + system.append(a[0]) + b = a[1].replace("D","E") + cc.append(float(b)) + +with open(fileLDA, "r") as fp: + for line in fp: + a=line.split() + LDA_ful.append(float(a[1])) + LDA_val.append(float(a[2])) + +with open(filePBE, "r") as fp: + for line in fp: + a=line.split() + PBE_ful.append(float(a[1])) + PBE_val.append(float(a[2])) + +file_output_cc = open("data_CC_"+basis,"w+") +file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+") +file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+") +file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+") +file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+") +icount = 0 +for e in cc: + file_output_cc.write(system[icount]+' '+str(e) +'\n') + file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n') + file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n') + file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n') + file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n') + icount += 1 diff --git a/Big_data/vqz/data_HF_vqz b/Big_data/vqz/data_HF_vqz new file mode 100644 index 0000000..ceca7df --- /dev/null +++ b/Big_data/vqz/data_HF_vqz @@ -0,0 +1,68 @@ +Be -14.57296812720507 +BeH -15.15305869213004 +C -37.68829840131491 +C2H2 -76.85476976139270 +C2H4 -78.06907427868512 +C2H6 -79.26477693512471 +CH -38.27894608464611 +CH2_1A1 -38.89448293559193 +CH2_3B1 -38.93448751584025 +CH3 -39.57558681782810 +CH3Cl -499.1543280993102 +CH4 -40.21601918888557 +CN -92.22419264435091 +CO -112.7884861931737 +CO2 -187.7209954933071 +CS -435.3591694297441 +Cl -459.4832372539939 +Cl2 -919.0068104548476 +ClF -558.9142126874182 +ClO -534.3072978482496 +F -99.40895185199540 +F2 -198.7711408659515 +H -0.4999455685829877 +H2CO -113.9207980948414 +H2O -76.06438613129674 +H2O2 -150.8483909003512 +H2S -398.7177323757796 +H3COH -115.0983986400604 +H3CSH -437.7636027344979 +HCN -92.91456547575764 +HCO -113.2955410939483 +HCl -460.1110660575816 +HF -100.0675593182348 +HOCl -534.9296674725636 +Li -7.432695138248977 +Li2 -14.87172889231322 +LiF -106.9906625964101 +LiH -7.987180957039606 +Mg -199.6142329065163 +N -54.40017589867441 +N2 -108.9908579848596 +N2H4 -111.2328360929977 +NH -54.97700699893048 +NH2 -55.58516596028572 +NH3 -56.22253619689485 +NO -129.2984052333838 +Na -161.8586764451329 +Na2 -323.7159444905621 +NaCl -621.4584958946538 +O -74.81084355524594 +O2 -149.6642168454166 +OH -75.42060366285608 +P -340.7183347139956 +P2 -681.4969440916274 +PH2 -341.8855049084376 +PH3 -342.4920950130430 +S -397.5066307289665 +S2 -795.0890819100345 +SO -472.3970417430064 +SO2 -547.3104871767462 +Si -288.8541070765065 +Si2 -577.7785895475525 +Si2H6 -581.3805126036702 +SiH2_1A1 -290.0337555547579 +SiH2_3B1 -290.0255204365699 +SiH3 -290.6433817048963 +SiH4 -291.2659988107308 +SiO -363.8503079460282 diff --git a/Big_data/vqz/data_LDA_vqz b/Big_data/vqz/data_LDA_vqz new file mode 100644 index 0000000..45a5cf1 --- /dev/null +++ b/Big_data/vqz/data_LDA_vqz @@ -0,0 +1,68 @@ +Be -0.0226034950 -0.0226034950 +BeH -0.0224900019 -0.0224900019 +C -0.0256079522 -0.0038538522 +C2H2 -0.0553072746 -0.0137639356 +C2H4 -0.0554250525 -0.0143617096 +C2H6 -0.0556973191 -0.0152403286 +CH -0.0266095052 -0.0052982847 +CH2_1A1 -0.0273506173 -0.0064476154 +CH2_3B1 -0.0263060521 -0.0054322983 +CH3 -0.0273519911 -0.0068686778 +CH3Cl -0.2626543069 -0.0262658191 +CH4 -0.0279868497 -0.0078736192 +CN -0.0576936373 -0.0157170722 +CO -0.0630029244 -0.0212213553 +CO2 -0.0991628514 -0.0372876322 +CS -0.2571902172 -0.0190279402 +Cl -0.2341230707 -0.0173300362 +Cl2 -0.4698487637 -0.0371925352 +ClF -0.2754060390 -0.0388641555 +ClO -0.2698072993 -0.0328873819 +F -0.0395812282 -0.0191105456 +F2 -0.0808598710 -0.0401906263 +H -0.0000000000 -0.0000000000 +H2CO -0.0635697811 -0.0224471922 +H2O -0.0364858227 -0.0160675916 +H2O2 -0.0721186696 -0.0310657487 +H2S -0.2293728691 -0.0131299463 +H3COH -0.0641087935 -0.0234083920 +H3CSH -0.2572885998 -0.0208586533 +HCN -0.0585180297 -0.0169727834 +HCO -0.0629753162 -0.0214884420 +HCl -0.2345852938 -0.0184651797 +HF -0.0412558934 -0.0210037388 +HOCl -0.2708148344 -0.0340889779 +Li -0.0231626228 -0.0231626228 +Li2 -0.0446972824 -0.0446972824 +LiF -0.0649189145 -0.0445551110 +LiH -0.0231480990 -0.0231480990 +Mg -0.2264253254 -0.1856126473 +N -0.0273911306 -0.0064716850 +N2 -0.0614470691 -0.0199485317 +N2H4 -0.0627860072 -0.0222160809 +NH -0.0291669212 -0.0083403624 +NH2 -0.0305366938 -0.0100231554 +NH3 -0.0315479437 -0.0113845095 +NO -0.0657633345 -0.0242928741 +Na -0.2331713838 -0.1919151748 +Na2 -0.4598447837 -0.3779595981 +NaCl -0.4675955584 -0.2101734902 +O -0.0334892673 -0.0125171033 +O2 -0.0698591368 -0.0283863947 +OH -0.0352276617 -0.0145259529 +P -0.2234275884 -0.0051410935 +P2 -0.4518257024 -0.0170555308 +PH2 -0.2246236901 -0.0077971807 +PH3 -0.2248048501 -0.0086965341 +S -0.2284186759 -0.0108513269 +S2 -0.4590981218 -0.0254211398 +SO -0.2645103409 -0.0271060187 +SO2 -0.3014393007 -0.0445448605 +Si -0.2242036412 -0.0030920144 +Si2 -0.4497544981 -0.0088170087 +Si2H6 -0.4463545366 -0.0121795688 +SiH2_1A1 NaN NaN +SiH2_3B1 NaN NaN +SiH3 -0.2228388010 -0.0051119460 +SiH4 -0.2225532924 -0.0060466993 +SiO -0.2612306201 -0.0208146830 diff --git a/Big_data/vqz/data_PBE_vqz b/Big_data/vqz/data_PBE_vqz new file mode 100644 index 0000000..7a82348 --- /dev/null +++ b/Big_data/vqz/data_PBE_vqz @@ -0,0 +1,68 @@ +Be -0.0235576391 -0.0235576391 +BeH -0.0233187352 -0.0233187352 +C -0.0282419648 -0.0030630717 +C2H2 -0.0606200468 -0.0119755448 +C2H4 -0.0608819722 -0.0125176545 +C2H6 -0.0610255755 -0.0132726149 +CH -0.0292478126 -0.0044614099 +CH2_1A1 -0.0299947781 -0.0055548334 +CH2_3B1 -0.0290123543 -0.0045512961 +CH3 -0.0300637798 -0.0059188867 +CH3Cl -0.3362109603 -0.0231027974 +CH4 -0.0306484411 -0.0068537405 +CN -0.0642640780 -0.0138051861 +CO -0.0710644045 -0.0192981444 +CO2 -0.1124125764 -0.0340507125 +CS -0.3251387959 -0.0164359194 +Cl -0.3049264563 -0.0151517552 +Cl2 -0.6115265305 -0.0328159656 +ClF -0.3534094480 -0.0356824329 +ClO -0.3459213824 -0.0294651929 +F -0.0466591205 -0.0180274063 +F2 -0.0951614651 -0.0382108562 +H 0.0000000000 0.0000000000 +H2CO -0.0715539636 -0.0203281428 +H2O -0.0416065327 -0.0146987077 +H2O2 -0.0824182367 -0.0284520627 +H2S -0.2946185471 -0.0112467882 +H3COH -0.0719417428 -0.0211220318 +H3CSH -0.3251738923 -0.0179824470 +HCN -0.0650928015 -0.0150039298 +HCO -0.0709511479 -0.0194389586 +HCl -0.3055208427 -0.0162991971 +HF -0.0483010693 -0.0199054622 +HOCl -0.3468566375 -0.0306055931 +Li -0.0229061346 -0.0229061346 +Li2 -0.0443718286 -0.0443718286 +LiF -0.0715679455 -0.0430849575 +LiH -0.0229240227 -0.0229240227 +Mg -0.2693724773 -0.2385173258 +N -0.0311725114 -0.0051870823 +N2 -0.0693628260 -0.0178728247 +N2H4 -0.0703632498 -0.0197206599 +NH -0.0329463658 -0.0071182518 +NH2 -0.0343203618 -0.0087792264 +NH3 -0.0353325375 -0.0100889634 +NO -0.0749021499 -0.0220074231 +Na -0.2679628225 -0.2384841339 +Na2 -0.5305653690 -0.4701905209 +NaCl -0.5733153392 -0.2542499358 +O -0.0385850054 -0.0111393989 +O2 -0.0801288314 -0.0258081091 +OH -0.0403410267 -0.0131757347 +P -0.2832432046 -0.0038792450 +P2 -0.5715948895 -0.0142105257 +PH2 -0.2847421392 -0.0064345085 +PH3 -0.2850974801 -0.0072918966 +S -0.2933872745 -0.0089693058 +S2 -0.5892125042 -0.0216204348 +SO -0.3347796338 -0.0239853905 +SO2 -0.3771947300 -0.0403339942 +Si -0.2782040705 -0.0023024058 +Si2 -0.5579772157 -0.0070053890 +Si2H6 -0.5569365141 -0.0101399098 +SiH2_1A1 NaN NaN +SiH2_3B1 NaN NaN +SiH3 -0.2779812881 -0.0041906696 +SiH4 -0.2780650968 -0.0050538603 +SiO -0.3208553523 -0.0185333513 diff --git a/Big_data/vtz/data_CC+LDA_ful_vtz b/Big_data/vtz/data_CC+LDA_ful_vtz new file mode 100644 index 0000000..a3bb361 --- /dev/null +++ b/Big_data/vtz/data_CC+LDA_ful_vtz @@ -0,0 +1,68 @@ +Be -14.6512259738 +BeH -15.2290663359 +C -37.8207903811 +C2H2 -77.2721155761 +C2H4 -78.5248256147 +C2H6 -79.7622117035 +CH -38.451780632 +CH2_1A1 -39.104198016 +CH2_3B1 -39.1185646876 +CH3 -39.8040405376 +CH3Cl -499.88292614 +CH4 -40.4828206856 +CN -92.6584096714 +CO -113.256690548 +CO2 -188.48721834 +CS -435.996921225 +Cl -459.943357339 +Cl2 -919.972652236 +ClF -559.721291006 +ClO -535.065717608 +F -99.6873934684 +F2 -199.432162449 +H -0.499809811302 +H2CO -114.435972479 +H2O -76.3940812551 +H2O2 -151.479460079 +H2S -399.197911401 +H3COH -115.655313879 +H3CSH -438.475197052 +HCN -93.3670800323 +HCO -113.785239158 +HCl -460.610476174 +HF -100.408626632 +HOCl -535.728104344 +Li -7.45791961684 +Li2 -14.9537246126 +LiF -107.360666674 +LiH -8.0490385262 +Mg -199.885004819 +N -54.5594959435 +N2 -109.472676999 +N2H4 -111.802491405 +NH -55.1885846077 +NH2 -55.8442392523 +NH3 -56.5259034202 +NO -129.824467421 +Na -162.092924698 +Na2 -324.209576286 +NaCl -622.188636904 +O -75.0299587082 +O2 -150.244445013 +OH -75.6969456514 +P -341.066439297 +P2 -682.306884696 +PH2 -342.305209251 +PH3 -342.94190673 +S -397.912946 +S2 -795.978757629 +SO -473.129635107 +SO2 -548.35196531 +Si -289.167756703 +Si2 -578.450188318 +Si2H6 -582.168592009 +SiH2_1A1 nan +SiH2_3B1 nan +SiH3 -291.022732851 +SiH4 -291.674285408 +SiO -364.492368332 diff --git a/Big_data/vtz/data_CC+LDA_val_vtz b/Big_data/vtz/data_CC+LDA_val_vtz new file mode 100644 index 0000000..1d9cebf --- /dev/null +++ b/Big_data/vtz/data_CC+LDA_val_vtz @@ -0,0 +1,68 @@ +Be -14.6512259738 +BeH -15.2290663359 +C -37.7888892892 +C2H2 -77.215991845 +C2H4 -78.4692337595 +C2H6 -79.7074825752 +CH -38.421616945 +CH2_1A1 -39.0751920602 +CH2_3B1 -39.0898235194 +CH3 -39.7761509683 +CH3Cl -499.615194937 +CH4 -40.4555721629 +CN -92.5984291569 +CO -113.19605254 +CO2 -188.397776804 +CS -435.72808035 +Cl -459.702093487 +Cl2 -919.491717035 +ClF -559.449339944 +ClO -534.793705129 +F -99.6553479281 +F2 -199.368893925 +H -0.499809811302 +H2CO -114.377456206 +H2O -76.3635997532 +H2O2 -151.417907913 +H2S -398.960173849 +H3COH -115.597455233 +H3CSH -438.209981023 +HCN -93.3089477974 +HCO -113.725596775 +HCl -460.370155089 +HF -100.377402339 +HOCl -535.456870137 +Li -7.45791961684 +Li2 -14.9537246126 +LiF -107.329354686 +LiH -8.0490385262 +Mg -199.843572495 +N -54.527140724 +N2 -109.41257539 +N2H4 -111.743919669 +NH -55.1576150027 +NH2 -55.8142825266 +NH3 -56.4968990951 +NO -129.763141803 +Na -162.051579627 +Na2 -324.126929026 +NaCl -621.906999448 +O -74.9976750277 +O2 -150.182069721 +OH -75.6656816882 +P -340.83098913 +P2 -681.839013734 +PH2 -342.072103069 +PH3 -342.710088288 +S -397.672990012 +S2 -795.501286669 +SO -472.85967907 +SO2 -548.052914466 +Si -288.939308181 +Si2 -577.995290413 +Si2H6 -581.720537864 +SiH2_1A1 nan +SiH2_3B1 nan +SiH3 -290.797483785 +SiH4 -291.450471459 +SiO -364.233727059 diff --git a/Big_data/vtz/data_CC+PBE_ful_vtz b/Big_data/vtz/data_CC+PBE_ful_vtz new file mode 100644 index 0000000..1d9f8f0 --- /dev/null +++ b/Big_data/vtz/data_CC+PBE_ful_vtz @@ -0,0 +1,68 @@ +Be -14.6509576709 +BeH -15.2288807744 +C -37.8218407258 +C2H2 -77.275798016 +C2H4 -78.5281206547 +C2H6 -79.7650862191 +CH -38.453250751 +CH2_1A1 -39.1057598412 +CH2_3B1 -39.1198997069 +CH3 -39.8053175202 +CH3Cl -499.952085882 +CH4 -40.4840072542 +CN -92.664004685 +CO -113.265044948 +CO2 -188.501814572 +CS -436.061032191 +Cl -460.010562556 +Cl2 -920.107950823 +ClF -559.797782226 +ClO -535.138829715 +F -99.6956074208 +F2 -199.449692548 +H -0.499809811302 +H2CO -114.443772485 +H2O -76.3996349233 +H2O2 -151.490701544 +H2S -399.259519992 +H3COH -115.662539382 +H3CSH -438.538417216 +HCN -93.3728548349 +HCO -113.79314435 +HCl -460.677969452 +HF -100.417393963 +HOCl -535.801363051 +Li -7.45653736744 +Li2 -14.9508395872 +LiF -107.367561603 +LiH -8.0474352817 +Mg -199.925546643 +N -54.5614579259 +N2 -109.480389512 +N2H4 -111.80913686 +NH -55.1911727085 +NH2 -55.847184757 +NH3 -56.5290167626 +NO -129.833839957 +Na -162.127146306 +Na2 -324.278381368 +NaCl -622.289829603 +O -75.0344672523 +O2 -150.255248645 +OH -75.7021061235 +P -341.122476902 +P2 -682.420236206 +PH2 -342.361556028 +PH3 -342.998357335 +S -397.974048557 +S2 -796.102138297 +SO -473.196832226 +SO2 -548.426113136 +Si -289.218540101 +Si2 -578.552023372 +Si2H6 -582.27054397 +SiH2_1A1 nan +SiH2_3B1 nan +SiH3 -291.073722678 +SiH4 -291.725266201 +SiO -364.54910085 diff --git a/Big_data/vtz/data_CC+PBE_val_vtz b/Big_data/vtz/data_CC+PBE_val_vtz new file mode 100644 index 0000000..a333f27 --- /dev/null +++ b/Big_data/vtz/data_CC+PBE_val_vtz @@ -0,0 +1,68 @@ +Be -14.6509576709 +BeH -15.2288807744 +C -37.7871657685 +C2H2 -77.2133682863 +C2H4 -78.4662376589 +C2H6 -79.7040295728 +CH -38.4200317979 +CH2_1A1 -39.0735934937 +CH2_3B1 -39.0880341341 +CH3 -39.7743452205 +CH3Cl -499.611004262 +CH4 -40.4536787137 +CN -92.5961609393 +CO -113.194886501 +CO2 -188.396228698 +CS -435.72464767 +Cl -459.699260856 +Cl2 -919.486768636 +ClF -559.447874379 +ClO -534.790570707 +F -99.655846035 +F2 -199.370844214 +H -0.499809811302 +H2CO -114.375705682 +H2O -76.3627943382 +H2O2 -151.416594423 +H2S -398.957287958 +H3COH -115.595169358 +H3CSH -438.205554444 +HCN -93.3066885007 +HCO -113.723964507 +HCl -460.36748364 +HF -100.378244319 +HOCl -535.453744815 +Li -7.45653736744 +Li2 -14.9508395872 +LiF -107.32837783 +LiH -8.0474352817 +Mg -199.89549454 +N -54.5247953983 +N2 -109.410798056 +N2H4 -111.740843972 +NH -55.1556004325 +NH2 -55.8124716415 +NH3 -56.4951553971 +NO -129.761569182 +Na -162.097425058 +Na2 -324.218602619 +NaCl -621.949679238 +O -74.9962083081 +O2 -150.180471415 +OH -75.6646482093 +P -340.828435149 +P2 -681.834831794 +PH2 -342.069521909 +PH3 -342.707442804 +S -397.669917591 +S2 -795.496119447 +SO -472.856431427 +SO2 -548.050155508 +Si -288.937597939 +Si2 -577.991999252 +Si2H6 -581.71636488 +SiH2_1A1 nan +SiH2_3B1 nan +SiH3 -290.795429838 +SiH4 -291.44825893 +SiO -364.231443471 diff --git a/Big_data/vtz/data_CC_vtz b/Big_data/vtz/data_CC_vtz new file mode 100644 index 0000000..1745a69 --- /dev/null +++ b/Big_data/vtz/data_CC_vtz @@ -0,0 +1,68 @@ +Be -14.618427014 +BeH -15.195686182 +C -37.780672288 +C2H2 -77.187424777 +C2H4 -78.438651809 +C2H6 -79.674403076 +CH -38.410308029 +CH2_1A1 -39.061274557 +CH2_3B1 -39.077790529 +CH3 -39.760940464 +CH3Cl -499.56590421 +CH4 -40.43807905 +CN -92.56738168 +CO -113.15552855 +CO2 -188.32717173 +CS -435.69269106 +Cl -459.67175706 +Cl2 -919.42662216 +ClF -559.37982069 +ClO -534.73433032 +F -99.620306531 +F2 -199.29566025 +H -0.499809811302 +H2CO -114.33367415 +H2O -76.33220144 +H2O2 -151.35850867 +H2S -398.93538128 +H3COH -115.5507083 +H3CSH -438.16891028 +HCN -93.275068419 +HCO -113.6840405 +HCl -460.33719189 +HF -100.33835076 +HOCl -535.39466875 +Li -7.43267885824 +Li2 -14.903171909 +LiF -107.26353496 +LiH -8.0223156578 +Mg -199.64707698 +N -54.514566274 +N2 -109.37387164 +N2H4 -111.69862476 +NH -55.140575957 +NH2 -55.793569123 +NH3 -56.473175905 +NO -129.71694091 +Na -161.857995939 +Na2 -323.74184885 +NaCl -621.67841032 +O -74.973856232 +O2 -150.12866633 +OH -75.637659905 +P -340.82095217 +P2 -681.807061 +PH2 -342.05649591 +PH3 -342.69244896 +S -397.65326254 +S2 -795.45520243 +SO -472.80969666 +SO2 -547.97085254 +Si -288.93303775 +Si2 -577.97799428 +Si2H6 -581.69482092 +SiH2_1A1 -290.17069717 +SiH2_3B1 -290.13876207 +SiH3 -290.78647253 +SiH4 -291.43734995 +SiO -364.19480876 diff --git a/Big_data/vtz/data_CC_vtz_g09 b/Big_data/vtz/data_CC_vtz_g09 new file mode 100644 index 0000000..94978ad --- /dev/null +++ b/Big_data/vtz/data_CC_vtz_g09 @@ -0,0 +1,68 @@ +Be -0.14618427014D+02 +BeH -0.15195686182D+02 +C -0.37780672288D+02 +C2H2 -0.77187424777D+02 +C2H4 -0.78438651809D+02 +C2H6 -0.79674403076D+02 +CH -0.38410308029D+02 +CH2_1A1 -0.39061274557D+02 +CH2_3B1 -0.39077790529D+02 +CH3 -0.39760940464D+02 +CH3Cl -0.49956590421D+03 +CH4 -0.40438079050D+02 +CN -0.92567381680D+02 +CO -0.11315552855D+03 +CO2 -0.18832717173D+03 +CS -0.43569269106D+03 +Cl -0.45967175706D+03 +Cl2 -0.91942662216D+03 +ClF -0.55937982069D+03 +ClO -0.53473433032D+03 +F -0.99620306531D+02 +F2 -0.19929566025D+03 +H -0.499809811302 +H2CO -0.11433367415D+03 +H2O -0.76332201440D+02 +H2O2 -0.15135850867D+03 +H2S -0.39893538128D+03 +H3COH -0.11555070830D+03 +H3CSH -0.43816891028D+03 +HCN -0.93275068419D+02 +HCO -0.11368404050D+03 +HCl -0.46033719189D+03 +HF -0.10033835076D+03 +HOCl -0.53539466875D+03 +Li -7.43267885824 +Li2 -0.14903171909D+02 +LiF -0.10726353496D+03 +LiH -0.80223156578D+01 +Mg -0.19964707698D+03 +N -0.54514566274D+02 +N2 -0.10937387164D+03 +N2H4 -0.11169862476D+03 +NH -0.55140575957D+02 +NH2 -0.55793569123D+02 +NH3 -0.56473175905D+02 +NO -0.12971694091D+03 +Na -161.857995939 +Na2 -0.32374184885D+03 +NaCl -0.62167841032D+03 +O -0.74973856232D+02 +O2 -0.15012866633D+03 +OH -0.75637659905D+02 +P -0.34082095217D+03 +P2 -0.68180706100D+03 +PH2 -0.34205649591D+03 +PH3 -0.34269244896D+03 +S -0.39765326254D+03 +S2 -0.79545520243D+03 +SO -0.47280969666D+03 +SO2 -0.54797085254D+03 +Si -0.28893303775D+03 +Si2 -0.57797799428D+03 +Si2H6 -0.58169482092D+03 +SiH2_1A1 -0.29017069717D+03 +SiH2_3B1 -0.29013876207D+03 +SiH3 -0.29078647253D+03 +SiH4 -0.29143734995D+03 +SiO -0.36419480876D+03 diff --git a/Big_data/vtz/data_HF_vtz b/Big_data/vtz/data_HF_vtz new file mode 100644 index 0000000..34b9b97 --- /dev/null +++ b/Big_data/vtz/data_HF_vtz @@ -0,0 +1,68 @@ +Be -14.57287346825271 +BeH -15.15206343502708 +C -37.68670805140204 +C2H2 -76.84974522333661 +C2H4 -78.06379821004553 +C2H6 -79.25955458416693 +CH -38.27667596679590 +CH2_1A1 -38.89174430413944 +CH2_3B1 -38.93203982527262 +CH3 -39.57284524401498 +CH3Cl -499.1475385042579 +CH4 -40.21321494661727 +CN -92.21791957830477 +CO -112.7800150875000 +CO2 -187.7065977685389 +CS -435.3523858921484 +Cl -459.4798365835574 +Cl2 -918.9983349505171 +ClF -558.9001225353065 +ClO -534.2964876399504 +F -99.40093527229371 +F2 -198.7548734618071 +H -0.4998098113018435 +H2CO -113.9117970698719 +H2O -76.05674561035146 +H2O2 -150.8360942994446 +H2S -398.7127820525490 +H3COH -115.0889211523879 +H3CSH -437.7562436496634 +HCN -92.90824524729561 +HCO -113.2867026835059 +HCl -460.1066813309198 +HF -100.0578909663864 +HOCl -534.9187937925880 +Li -7.432678855856072 +Li2 -14.87158417233550 +LiF -106.9801204660351 +LiH -7.986647754419305 +Mg -199.6133474138453 +N -54.39735784511185 +N2 -108.9832538669589 +N2H4 -111.2236093061437 +NH -54.97327941489279 +NH2 -55.58064355849948 +NH3 -56.21735962068936 +NO -129.2889183157608 +Na -161.8579959440227 +Na2 -323.7145598827865 +NaCl -621.4535390473015 +O -74.80564442257051 +O2 -149.6527978586321 +OH -75.41418409285936 +P -340.7159838199397 +P2 -681.4895770486576 +PH2 -341.8813296277357 +PH3 -342.4871626164872 +S -397.5036123554730 +S2 -795.0810068096927 +SO -472.3845097372063 +SO2 -547.2856189439703 +Si -288.8521514957108 +Si2 -577.7737250529183 +Si2H6 -581.3708507653093 +SiH2_1A1 -290.0303049379488 +SiH2_3B1 -290.0217333471965 +SiH3 -290.6386967179791 +SiH4 -291.2605464697609 +SiO -363.8387084740871 diff --git a/Big_data/vtz/data_HF_vtz_g09 b/Big_data/vtz/data_HF_vtz_g09 new file mode 100644 index 0000000..ab97a73 --- /dev/null +++ b/Big_data/vtz/data_HF_vtz_g09 @@ -0,0 +1,68 @@ +Be -14.5728734683 +BeH -15.1520634336 +C -37.6867080510 +C2H2 -76.8497451593 +C2H4 -78.0637981585 +C2H6 -79.2595545398 +CH -38.2766759531 +CH2_1A1 -38.8917442758 +CH2_3B1 -38.9320398031 +CH3 -39.5728452023 +CH3Cl -499.147538456 +CH4 -40.2132149128 +CN -92.2179193957 +CO -112.780014938 +CO2 -187.706597478 +CS -435.352385868 +Cl -459.479836512 +Cl2 -918.998334741 +ClF -558.900122361 +ClO -534.296487509 +F -99.4009352589 +F2 -198.754873468 +H -0.499809811302 +H2CO -113.911797007 +H2O -76.0567455313 +H2O2 -150.836094251 +H2S -398.712782062 +H3COH -115.088921072 +H3CSH -437.756243637 +HCN -92.9082451344 +HCO -113.286702635 +HCl -460.106681304 +HF -100.057890899 +HOCl -534.918793658 +Li -7.43267885824 +Li2 -14.8715841772 +LiF -106.980120380 +LiH -7.98664775728 +Mg -199.613347406 +N -54.3973578376 +N2 -108.983253708 +N2H4 -111.223609225 +NH -54.9732793879 +NH2 -55.5806435313 +NH3 -56.2173595670 +NO -129.288918187 +Na -161.857995939 +Na2 -323.714559865 +NaCl -621.453539083 +O -74.8056444139 +O2 -149.652797894 +OH -75.4141840338 +P -340.715983797 +P2 -681.489576996 +PH2 -341.881329608 +PH3 -342.487162587 +S -397.503612308 +S2 -795.081006697 +SO -472.384509583 +SO2 -547.285618713 +Si -288.852151488 +Si2 -577.773725037 +Si2H6 -581.370850734 +SiH2_1A1 -290.030181359 +SiH2_3B1 -290.021645441 +SiH3 -290.638696702 +SiH4 -291.260546456 +SiO -363.838708411 diff --git a/Big_data/vtz/data_LDA_vtz b/Big_data/vtz/data_LDA_vtz new file mode 100644 index 0000000..936d678 --- /dev/null +++ b/Big_data/vtz/data_LDA_vtz @@ -0,0 +1,68 @@ +Be -0.0327989598 -0.0327989598 +BeH -0.0333801539 -0.0333801539 +C -0.0401180931 -0.0082170012 +C2H2 -0.0846907991 -0.0285670680 +C2H4 -0.0861738057 -0.0305819505 +C2H6 -0.0878086275 -0.0330794992 +CH -0.0414726030 -0.0113089160 +CH2_1A1 -0.0429234590 -0.0139175032 +CH2_3B1 -0.0407741586 -0.0120329904 +CH3 -0.0431000736 -0.0152105043 +CH3Cl -0.3170219303 -0.0492907271 +CH4 -0.0447416356 -0.0174931129 +CN -0.0910279914 -0.0310474769 +CO -0.1011619981 -0.0405239904 +CO2 -0.1600466096 -0.0706050744 +CS -0.3042301655 -0.0353892900 +Cl -0.2716002787 -0.0303364272 +Cl2 -0.5460300760 -0.0650948749 +ClF -0.3414703156 -0.0695192538 +ClO -0.3313872875 -0.0593748094 +F -0.0670869374 -0.0350413971 +F2 -0.1365021988 -0.0732336749 +H -0.0000000000 -0.0000000000 +H2CO -0.1022983288 -0.0437820557 +H2O -0.0618798151 -0.0313983132 +H2O2 -0.1209514091 -0.0593992429 +H2S -0.2625301206 -0.0247925688 +H3COH -0.1046055790 -0.0467469333 +H3CSH -0.3062867717 -0.0410707426 +HCN -0.0920116133 -0.0338793784 +HCO -0.1011986577 -0.0415562746 +HCl -0.2732842838 -0.0329631992 +HF -0.0702758722 -0.0390515788 +HOCl -0.3334355943 -0.0622013870 +Li -0.0252407586 -0.0252407586 +Li2 -0.0505527036 -0.0505527036 +LiF -0.0971317138 -0.0658197256 +LiH -0.0267228684 -0.0267228684 +Mg -0.2379278391 -0.1964955151 +N -0.0449296695 -0.0125744500 +N2 -0.0988053590 -0.0387037497 +N2H4 -0.1038666453 -0.0452949086 +NH -0.0480086507 -0.0170390457 +NH2 -0.0506701293 -0.0207134036 +NH3 -0.0527275152 -0.0237231901 +NO -0.1075265106 -0.0462008929 +Na -0.2349287586 -0.1935836879 +Na2 -0.4677274364 -0.3850801760 +NaCl -0.5102265837 -0.2285891276 +O -0.0561024762 -0.0238187957 +O2 -0.1157786835 -0.0534033907 +OH -0.0592857464 -0.0280217832 +P -0.2454871270 -0.0100369599 +P2 -0.4998236961 -0.0319527336 +PH2 -0.2487133414 -0.0156071588 +PH3 -0.2494577700 -0.0176393280 +S -0.2596834599 -0.0197274715 +S2 -0.5235551985 -0.0460842388 +SO -0.3199384469 -0.0499824101 +SO2 -0.3811127705 -0.0820619255 +Si -0.2347189528 -0.0062704310 +Si2 -0.4721940381 -0.0172961327 +Si2H6 -0.4737710886 -0.0257169440 +SiH2_1A1 NaN NaN +SiH2_3B1 NaN NaN +SiH3 -0.2362603214 -0.0110112545 +SiH4 -0.2369354578 -0.0131215091 +SiO -0.2975595719 -0.0389182995 diff --git a/Big_data/vtz/data_PBE_vtz b/Big_data/vtz/data_PBE_vtz new file mode 100644 index 0000000..10bac11 --- /dev/null +++ b/Big_data/vtz/data_PBE_vtz @@ -0,0 +1,68 @@ +Be -0.0325306569 -0.0325306569 +BeH -0.0331945924 -0.0331945924 +C -0.0411684378 -0.0064934805 +C2H2 -0.0883732390 -0.0259435093 +C2H4 -0.0894688457 -0.0275858499 +C2H6 -0.0906831431 -0.0296264968 +CH -0.0429427220 -0.0097237689 +CH2_1A1 -0.0444852842 -0.0123189367 +CH2_3B1 -0.0421091779 -0.0102436051 +CH3 -0.0443770562 -0.0134047565 +CH3Cl -0.3861816724 -0.0451000521 +CH4 -0.0459282042 -0.0155996637 +CN -0.0966230050 -0.0287792593 +CO -0.1095163979 -0.0393579515 +CO2 -0.1746428416 -0.0690569677 +CS -0.3683411313 -0.0319566099 +Cl -0.3388054959 -0.0275037956 +Cl2 -0.6813286632 -0.0601464762 +ClF -0.4179615358 -0.0680536891 +ClO -0.4044993952 -0.0562403873 +F -0.0753008898 -0.0355395040 +F2 -0.1540322978 -0.0751839636 +H 0.0000000000 0.0000000000 +H2CO -0.1100983348 -0.0420315324 +H2O -0.0674334833 -0.0305928982 +H2O2 -0.1321928738 -0.0580857532 +H2S -0.3241387118 -0.0219066781 +H3COH -0.1118310819 -0.0444610579 +H3CSH -0.3695069357 -0.0366441645 +HCN -0.0977864159 -0.0316200817 +HCO -0.1091038503 -0.0399240074 +HCl -0.3407775618 -0.0302917498 +HF -0.0790432028 -0.0398935587 +HOCl -0.4066943011 -0.0590760649 +Li -0.0238585092 -0.0238585092 +Li2 -0.0476676782 -0.0476676782 +LiF -0.1040266425 -0.0648428704 +LiH -0.0251196239 -0.0251196239 +Mg -0.2784696629 -0.2484175599 +N -0.0468916519 -0.0102291243 +N2 -0.1065178723 -0.0369264156 +N2H4 -0.1105120995 -0.0422192119 +NH -0.0505967515 -0.0150244755 +NH2 -0.0536156340 -0.0189025185 +NH3 -0.0558408576 -0.0219794921 +NO -0.1168990468 -0.0446282721 +Na -0.2691503667 -0.2394291191 +Na2 -0.5365325185 -0.4767537691 +NaCl -0.6114192833 -0.2712689181 +O -0.0606110203 -0.0223520761 +O2 -0.1265823150 -0.0518050854 +OH -0.0644462185 -0.0269883043 +P -0.3015247321 -0.0074829792 +P2 -0.6131752059 -0.0277707943 +PH2 -0.3050601181 -0.0130259989 +PH3 -0.3059083753 -0.0149938440 +S -0.3207860166 -0.0166550513 +S2 -0.6469358670 -0.0409170166 +SO -0.3871355659 -0.0467347673 +SO2 -0.4552605964 -0.0793029681 +Si -0.2855023506 -0.0045601889 +Si2 -0.5740290921 -0.0140049717 +Si2H6 -0.5757230504 -0.0215439598 +SiH2_1A1 NaN NaN +SiH2_3B1 NaN NaN +SiH3 -0.2872501484 -0.0089573078 +SiH4 -0.2879162508 -0.0109089799 +SiO -0.3542920898 -0.0366347108 diff --git a/Big_data/vtz/produce_data_DFT.py b/Big_data/vtz/produce_data_DFT.py new file mode 100755 index 0000000..b1229b3 --- /dev/null +++ b/Big_data/vtz/produce_data_DFT.py @@ -0,0 +1,49 @@ +#!/usr/bin/env python2 + +import sys + +basis = sys.argv[1] + +filecc = "data_CC_"+basis+"_g09" +fileLDA = "data_LDA_"+basis +filePBE = "data_PBE_"+basis + +cc = [] +LDA_ful = [] +LDA_val = [] +PBE_ful = [] +PBE_val = [] +system = [] + +with open(filecc, "r") as fp: + for line in fp: + a=line.split() + system.append(a[0]) + b = a[1].replace("D","E") + cc.append(float(b)) + +with open(fileLDA, "r") as fp: + for line in fp: + a=line.split() + LDA_ful.append(float(a[1])) + LDA_val.append(float(a[2])) + +with open(filePBE, "r") as fp: + for line in fp: + a=line.split() + PBE_ful.append(float(a[1])) + PBE_val.append(float(a[2])) + +file_output_cc = open("data_CC_"+basis,"w+") +file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+") +file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+") +file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+") +file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+") +icount = 0 +for e in cc: + file_output_cc.write(system[icount]+' '+str(e) +'\n') + file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n') + file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n') + file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n') + file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n') + icount += 1 diff --git a/Data_DFT/data_HF_vdz b/Data_DFT/data_HF_vdz index dfedfe7..f34eaf4 100644 --- a/Data_DFT/data_HF_vdz +++ b/Data_DFT/data_HF_vdz @@ -1,4 +1,6 @@ +Be -14.57233763095975 BeH -15.14944105168636 +C -37.68241788147697 C2H2 -76.82592334985850 C2H4 -78.04007549141934 C2H6 -79.23490630991868 @@ -7,45 +9,56 @@ CH2_1A1 -38.88078815371200 CH2_3B1 -38.92143147431442 CH3 -39.55963426168379 CH3Cl -499.1177963325864 -CH3SH -437.7255345912816 CH4 -40.19870886803566 CN -92.19643276876862 CO -112.7490226770811 CO2 -187.6505541073124 CS -435.3295163334384 +Cl -459.4671805871486 Cl2 -918.9609463729460 ClF -558.8441089581622 ClO -534.2511260050380 +F -99.37186194017748 F2 -198.6875949837574 +H -0.4992784034195832 H2CO -113.8764549841933 H2O -76.02652628003464 H2O2 -150.7842105444468 H2S -398.6945595492011 H3COH -115.0491170646377 +H3CSH -437.7255345912816 HCN -92.88339434576352 HCO -113.2535258863265 HCl -460.0894235831447 HF -100.0193125151421 HOCl -534.8727072271466 +Li -7.432419879674312 Li2 -14.86982098302954 LiF -106.9451229522251 LiH -7.983683496756070 +Mg -199.6082970287379 +N -54.38841423703824 N2 -108.9539745907070 N2H4 -111.1860522419988 NH -54.95942922664231 NH2 -55.56260364644868 NH3 -56.19550776567755 NO -129.2535768586835 +Na -161.8530266435598 Na2 -323.7040563975581 NaCl -621.4336177391896 +O -74.78751307466443 O2 -149.6082988699372 OH -75.38981150133118 +P -340.7090141166056 P2 -681.4656970633152 PH2 -341.8674853239523 PH3 -342.4703440857542 +S -397.4928397494306 S2 -795.0493355261214 SO -472.3325188309178 SO2 -547.1786171115622 +Si -288.8464369232282 Si2 -577.7563198549419 Si2H6 -581.3390743613608 SiH2_1A1 -290.0186293380384 diff --git a/Data_DFT/data_HF_vqz b/Data_DFT/data_HF_vqz index 814c27f..ceca7df 100644 --- a/Data_DFT/data_HF_vqz +++ b/Data_DFT/data_HF_vqz @@ -1,4 +1,6 @@ +Be -14.57296812720507 BeH -15.15305869213004 +C -37.68829840131491 C2H2 -76.85476976139270 C2H4 -78.06907427868512 C2H6 -79.26477693512471 @@ -7,45 +9,56 @@ CH2_1A1 -38.89448293559193 CH2_3B1 -38.93448751584025 CH3 -39.57558681782810 CH3Cl -499.1543280993102 -CH3SH -437.7636027344979 CH4 -40.21601918888557 CN -92.22419264435091 CO -112.7884861931737 CO2 -187.7209954933071 CS -435.3591694297441 +Cl -459.4832372539939 Cl2 -919.0068104548476 ClF -558.9142126874182 ClO -534.3072978482496 +F -99.40895185199540 F2 -198.7711408659515 +H -0.4999455685829877 H2CO -113.9207980948414 H2O -76.06438613129674 H2O2 -150.8483909003512 H2S -398.7177323757796 H3COH -115.0983986400604 +H3CSH -437.7636027344979 HCN -92.91456547575764 HCO -113.2955410939483 HCl -460.1110660575816 HF -100.0675593182348 HOCl -534.9296674725636 +Li -7.432695138248977 Li2 -14.87172889231322 LiF -106.9906625964101 LiH -7.987180957039606 +Mg -199.6142329065163 +N -54.40017589867441 N2 -108.9908579848596 N2H4 -111.2328360929977 NH -54.97700699893048 NH2 -55.58516596028572 NH3 -56.22253619689485 NO -129.2984052333838 +Na -161.8586764451329 Na2 -323.7159444905621 NaCl -621.4584958946538 +O -74.81084355524594 O2 -149.6642168454166 OH -75.42060366285608 +P -340.7183347139956 P2 -681.4969440916274 PH2 -341.8855049084376 PH3 -342.4920950130430 +S -397.5066307289665 S2 -795.0890819100345 SO -472.3970417430064 SO2 -547.3104871767462 +Si -288.8541070765065 Si2 -577.7785895475525 Si2H6 -581.3805126036702 SiH2_1A1 -290.0337555547579 diff --git a/Data_DFT/data_HF_vtz b/Data_DFT/data_HF_vtz index 88668c5..34b9b97 100644 --- a/Data_DFT/data_HF_vtz +++ b/Data_DFT/data_HF_vtz @@ -1,4 +1,6 @@ +Be -14.57287346825271 BeH -15.15206343502708 +C -37.68670805140204 C2H2 -76.84974522333661 C2H4 -78.06379821004553 C2H6 -79.25955458416693 @@ -7,45 +9,56 @@ CH2_1A1 -38.89174430413944 CH2_3B1 -38.93203982527262 CH3 -39.57284524401498 CH3Cl -499.1475385042579 -CH3SH -437.7562436496634 CH4 -40.21321494661727 CN -92.21791957830477 CO -112.7800150875000 CO2 -187.7065977685389 CS -435.3523858921484 +Cl -459.4798365835574 Cl2 -918.9983349505171 -ClF -558.5315030386964 +ClF -558.9001225353065 ClO -534.2964876399504 +F -99.40093527229371 F2 -198.7548734618071 +H -0.4998098113018435 H2CO -113.9117970698719 H2O -76.05674561035146 H2O2 -150.8360942994446 H2S -398.7127820525490 H3COH -115.0889211523879 +H3CSH -437.7562436496634 HCN -92.90824524729561 HCO -113.2867026835059 HCl -460.1066813309198 HF -100.0578909663864 HOCl -534.9187937925880 +Li -7.432678855856072 Li2 -14.87158417233550 LiF -106.9801204660351 LiH -7.986647754419305 +Mg -199.6133474138453 +N -54.39735784511185 N2 -108.9832538669589 N2H4 -111.2236093061437 NH -54.97327941489279 NH2 -55.58064355849948 NH3 -56.21735962068936 NO -129.2889183157608 +Na -161.8579959440227 Na2 -323.7145598827865 NaCl -621.4535390473015 +O -74.80564442257051 O2 -149.6527978586321 OH -75.41418409285936 +P -340.7159838199397 P2 -681.4895770486576 PH2 -341.8813296277357 PH3 -342.4871626164872 +S -397.5036123554730 S2 -795.0810068096927 SO -472.3845097372063 SO2 -547.2856189439703 +Si -288.8521514957108 Si2 -577.7737250529183 Si2H6 -581.3708507653093 SiH2_1A1 -290.0303049379488 diff --git a/Data_DFT/data_LDA_vdz b/Data_DFT/data_LDA_vdz index 98dde8f..ed19af4 100644 --- a/Data_DFT/data_LDA_vdz +++ b/Data_DFT/data_LDA_vdz @@ -9,7 +9,6 @@ CH2_1A1 -0.0733685936 -0.0334430481 CH2_3B1 -0.0696814826 -0.0294754138 CH3 -0.0772184257 -0.0375315173 CH3Cl -0.4085558624 -0.1024556819 -CH3SH -0.3917610816 -0.0895730926 CH4 -0.0829283779 -0.0435796469 CN -0.1479971196 -0.0667298520 CO -0.1654273215 -0.0836124285 @@ -27,6 +26,7 @@ H2O -0.1083279486 -0.0669620722 H2O2 -0.2069200812 -0.1240032674 H2S -0.3141739560 -0.0517443352 H3COH -0.1839785398 -0.1031916885 +H3CSH -0.3917610816 -0.0895730926 HCN -0.1545741837 -0.0738160602 HCO -0.1691790677 -0.0877240197 HCl -0.3310497494 -0.0647475685 diff --git a/Data_DFT/data_LDA_vqz b/Data_DFT/data_LDA_vqz index 40ce148..45a5cf1 100644 --- a/Data_DFT/data_LDA_vqz +++ b/Data_DFT/data_LDA_vqz @@ -9,7 +9,6 @@ CH2_1A1 -0.0273506173 -0.0064476154 CH2_3B1 -0.0263060521 -0.0054322983 CH3 -0.0273519911 -0.0068686778 CH3Cl -0.2626543069 -0.0262658191 -CH3SH -0.2572885998 -0.0208586533 CH4 -0.0279868497 -0.0078736192 CN -0.0576936373 -0.0157170722 CO -0.0630029244 -0.0212213553 @@ -27,6 +26,7 @@ H2O -0.0364858227 -0.0160675916 H2O2 -0.0721186696 -0.0310657487 H2S -0.2293728691 -0.0131299463 H3COH -0.0641087935 -0.0234083920 +H3CSH -0.2572885998 -0.0208586533 HCN -0.0585180297 -0.0169727834 HCO -0.0629753162 -0.0214884420 HCl -0.2345852938 -0.0184651797 diff --git a/Data_DFT/data_LDA_vtz b/Data_DFT/data_LDA_vtz index 794f194..936d678 100644 --- a/Data_DFT/data_LDA_vtz +++ b/Data_DFT/data_LDA_vtz @@ -9,7 +9,6 @@ CH2_1A1 -0.0429234590 -0.0139175032 CH2_3B1 -0.0407741586 -0.0120329904 CH3 -0.0431000736 -0.0152105043 CH3Cl -0.3170219303 -0.0492907271 -CH3SH -0.3062867717 -0.0410707426 CH4 -0.0447416356 -0.0174931129 CN -0.0910279914 -0.0310474769 CO -0.1011619981 -0.0405239904 @@ -17,7 +16,7 @@ CO2 -0.1600466096 -0.0706050744 CS -0.3042301655 -0.0353892900 Cl -0.2716002787 -0.0303364272 Cl2 -0.5460300760 -0.0650948749 -ClF -0.3416937299 -0.0696976163 +ClF -0.3414703156 -0.0695192538 ClO -0.3313872875 -0.0593748094 F -0.0670869374 -0.0350413971 F2 -0.1365021988 -0.0732336749 @@ -27,6 +26,7 @@ H2O -0.0618798151 -0.0313983132 H2O2 -0.1209514091 -0.0593992429 H2S -0.2625301206 -0.0247925688 H3COH -0.1046055790 -0.0467469333 +H3CSH -0.3062867717 -0.0410707426 HCN -0.0920116133 -0.0338793784 HCO -0.1011986577 -0.0415562746 HCl -0.2732842838 -0.0329631992 diff --git a/Data_DFT/data_PBE_vdz b/Data_DFT/data_PBE_vdz index f4a091e..ebe253b 100644 --- a/Data_DFT/data_PBE_vdz +++ b/Data_DFT/data_PBE_vdz @@ -9,7 +9,6 @@ CH2_1A1 -0.0719888543 -0.0331095335 CH2_3B1 -0.0671338360 -0.0278347317 CH3 -0.0758564859 -0.0370715429 CH3Cl -0.4733004748 -0.1026996287 -CH3SH -0.4492819889 -0.0880480425 CH4 -0.0822254875 -0.0437158999 CN -0.1500879138 -0.0703613330 CO -0.1726132269 -0.0919640581 @@ -27,6 +26,7 @@ H2O -0.1151843702 -0.0739483867 H2O2 -0.2202808130 -0.1375984600 H2S -0.3717446584 -0.0492649617 H3COH -0.1907827429 -0.1110545651 +H3CSH -0.4492819889 -0.0880480425 HCN -0.1580317403 -0.0784949888 HCO -0.1757336411 -0.0954157746 HCl -0.3958443424 -0.0640517843 diff --git a/Data_DFT/data_PBE_vqz b/Data_DFT/data_PBE_vqz index ba42a09..7a82348 100644 --- a/Data_DFT/data_PBE_vqz +++ b/Data_DFT/data_PBE_vqz @@ -9,7 +9,6 @@ CH2_1A1 -0.0299947781 -0.0055548334 CH2_3B1 -0.0290123543 -0.0045512961 CH3 -0.0300637798 -0.0059188867 CH3Cl -0.3362109603 -0.0231027974 -CH3SH -0.3251738923 -0.0179824470 CH4 -0.0306484411 -0.0068537405 CN -0.0642640780 -0.0138051861 CO -0.0710644045 -0.0192981444 @@ -27,6 +26,7 @@ H2O -0.0416065327 -0.0146987077 H2O2 -0.0824182367 -0.0284520627 H2S -0.2946185471 -0.0112467882 H3COH -0.0719417428 -0.0211220318 +H3CSH -0.3251738923 -0.0179824470 HCN -0.0650928015 -0.0150039298 HCO -0.0709511479 -0.0194389586 HCl -0.3055208427 -0.0162991971 diff --git a/Data_DFT/data_PBE_vtz b/Data_DFT/data_PBE_vtz index c353f63..10bac11 100644 --- a/Data_DFT/data_PBE_vtz +++ b/Data_DFT/data_PBE_vtz @@ -9,7 +9,6 @@ CH2_1A1 -0.0444852842 -0.0123189367 CH2_3B1 -0.0421091779 -0.0102436051 CH3 -0.0443770562 -0.0134047565 CH3Cl -0.3861816724 -0.0451000521 -CH3SH -0.3695069357 -0.0366441645 CH4 -0.0459282042 -0.0155996637 CN -0.0966230050 -0.0287792593 CO -0.1095163979 -0.0393579515 @@ -17,7 +16,7 @@ CO2 -0.1746428416 -0.0690569677 CS -0.3683411313 -0.0319566099 Cl -0.3388054959 -0.0275037956 Cl2 -0.6813286632 -0.0601464762 -ClF -0.4182560263 -0.0681354064 +ClF -0.4179615358 -0.0680536891 ClO -0.4044993952 -0.0562403873 F -0.0753008898 -0.0355395040 F2 -0.1540322978 -0.0751839636 @@ -27,6 +26,7 @@ H2O -0.0674334833 -0.0305928982 H2O2 -0.1321928738 -0.0580857532 H2S -0.3241387118 -0.0219066781 H3COH -0.1118310819 -0.0444610579 +H3CSH -0.3695069357 -0.0366441645 HCN -0.0977864159 -0.0316200817 HCO -0.1091038503 -0.0399240074 HCl -0.3407775618 -0.0302917498 diff --git a/Data_DFT/data_QP_GE_klopper.tar b/Data_DFT/data_QP_GE_klopper.tar index 3ecdf3e..3b82456 100644 Binary files a/Data_DFT/data_QP_GE_klopper.tar and b/Data_DFT/data_QP_GE_klopper.tar differ