From 3bf2c4d159e4d1a3e8edd33ceb547c1affbbc1d1 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Sun, 17 Mar 2019 00:15:52 +0100 Subject: [PATCH] added G2_CIPSI_VTZ_PBE_valence.dat --- Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat | 122 ++++++++++---------- Data/data_last/data.py | 8 +- Data/data_last/data_HF_PBE_VTZ | 122 ++++++++++---------- 3 files changed, 126 insertions(+), 126 deletions(-) diff --git a/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat b/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat index a05798c..4fe3680 100644 --- a/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat +++ b/Data/data_last/G2_CIPSI_VTZ_PBE_valence.dat @@ -1,67 +1,67 @@ Be -14.6547092345 BeH -15.2346989398 -C -37.7868299026 -C2H2 -77.2176497334 -C2H4 -78.4704727238 -C2H6 -79.7092873901 -CH -38.4204720943 -CH2_1A1 -39.0747376879 -CH2_3B1 -39.089457399 -CH3 -39.7759876006 -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 +C -37.7857022952 +C2H2 -77.2112490328 +C2H4 -78.4642283602 +C2H6 -79.7029640654 +CH -38.41863323 +CH2_1A1 -39.0725615543 +CH2_3B1 -39.0868334388 +CH3 -39.7729438705 +CH3Cl -499.607652002 +CH4 -40.4521804701 +CN -92.5943243902 +CO -113.191455847 +CO2 -188.392279476 +CS -435.723075087 +Cl -459.69765564 +Cl2 -919.485633344 +ClF -559.444168639 +ClO -534.788163839 +F -99.653096277 +F2 -199.366663409 H -0.49980981 -H2CO -114.381357429 -H2O -76.3664100105 -H2O2 -151.422924214 -H2S -398.960499282 -H3COH -115.600611071 -H3CSH -438.210883493 -HCN -93.3113966598 -HCO -113.72808334 -HCl -460.371314015 -HF -100.384071251 -HOCl -535.461911149 +H2CO -114.372353627 +H2O -76.3601309753 +H2O2 -151.411327572 +H2S -398.956455898 +H3COH -115.5914124 +H3CSH -438.203917776 +HCN -93.3040532657 +HCO -113.719158505 +HCl -460.366398843 +HF -100.375863657 +HOCl -535.451443192 Li -7.4685922849 Li2 -14.9758939758 -LiF -107.347338481 +LiF -107.338939963 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 +N -54.5231662807 +N2 -109.407823187 +N2H4 -111.732470415 +NH -55.1537826255 +NH2 -55.8104923819 +NH3 -56.4931228267 +NO -129.75826964 +Na -162.094728797 +Na2 -324.216964316 +NaCl -621.946224694 +O -74.9937650646 +O2 -150.177546452 +OH -75.6621433345 +P -340.827844531 +P2 -681.837877441 +PH2 -342.069194177 +PH3 -342.706988075 +S -397.668655116 +S2 -795.501769677 +SO -472.854080194 +SO2 -548.047029878 +Si -288.937074358 +Si2 -577.989065785 +Si2H6 -581.717846168 +SiH2_1A1 -290.17846286 +SiH2_3B1 -290.145628665 +SiH3 -290.795013719 +SiH4 -291.447837181 +SiO -364.228695976 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 2782904..5e98ac5 100644 --- a/Data/data_last/data_HF_PBE_VTZ +++ b/Data/data_last/data_HF_PBE_VTZ @@ -1,67 +1,67 @@ Be -0.0309013145 -0.0309013145 BeH -0.0316145298 -0.0316145298 -C -0.0388318069 -0.0058093026 -C2H2 -0.0841433373 -0.0288145534 -C2H4 -0.0853005505 -0.0303930538 -C2H6 -0.0868997115 -0.0329843501 -CH -0.0402553268 -0.0094436443 -CH2_1A1 -0.0416215816 -0.0121960779 -CH2_3B1 -0.0400487383 -0.0112288690 -CH3 -0.0420020051 -0.0144710206 -CH3Cl -0.3698850729 -0.0497522536 -CH4 -0.0435011721 -0.0167776028 -CN -0.0914796470 -0.0314282185 -CO -0.1038539029 -0.0433064613 -CO2 -0.1669683487 -0.0784895606 -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 -F -0.0713938032 -0.0401959589 -F2 -0.1460663779 -0.0841128482 +C -0.0388318069 -0.0046816952 +C2H2 -0.0841433373 -0.0224138528 +C2H4 -0.0853005505 -0.0241486902 +C2H6 -0.0868997115 -0.0266610254 +CH -0.0402553268 -0.0076047800 +CH2_1A1 -0.0416215816 -0.0100199443 +CH2_3B1 -0.0400487383 -0.0086049088 +CH3 -0.0420020051 -0.0114272905 +CH3Cl -0.3698850729 -0.0419830016 +CH4 -0.0435011721 -0.0135465301 +CN -0.0914796470 -0.0243940902 +CO -0.1038539029 -0.0347850972 +CO2 -0.1669683487 -0.0631245956 +CS -0.3514493393 -0.0282683974 +Cl -0.3237107885 -0.0251061700 +Cl2 -0.6522350554 -0.0564141738 +ClF -0.3994321930 -0.0630130291 +ClO -0.3867460827 -0.0519556694 +F -0.0713938032 -0.0326146670 +F2 -0.1460663779 -0.0690829288 H -0.0000000000 -0.0000000000 -H2CO -0.1044833782 -0.0464142887 -H2O -0.0636792211 -0.0337671305 -H2O2 -0.1255397322 -0.0643254235 -H2S -0.3095110467 -0.0239962921 -H3COH -0.1066215516 -0.0494837706 -H3CSH -0.3541904541 -0.0414305831 -HCN -0.0928207149 -0.0348039198 -HCO -0.1034237474 -0.0443018901 -HCl -0.3257738564 -0.0330445149 -HF -0.0752834856 -0.0453414914 -HOCl -0.3894116470 -0.0656637295 +H2CO -0.1044833782 -0.0374104866 +H2O -0.0636792211 -0.0274880953 +H2O2 -0.1255397322 -0.0527287816 +H2S -0.3095110467 -0.0199529075 +H3COH -0.1066215516 -0.0402851003 +H3CSH -0.3541904541 -0.0344648662 +HCN -0.0928207149 -0.0274605257 +HCO -0.1034237474 -0.0353770549 +HCl -0.3257738564 -0.0281293426 +HF -0.0752834856 -0.0371338967 +HOCl -0.3894116470 -0.0551957717 Li -0.0225237049 -0.0225237049 Li2 -0.0448198458 -0.0448198458 -LiF -0.0985037289 -0.0686593706 +LiF -0.0985037289 -0.0602608535 LiH -0.0235029139 -0.0235029139 -N -0.0445627146 -0.0104296557 -N2 -0.1011462516 -0.0407087568 -N2H4 -0.1053731046 -0.0466299131 -NH -0.0478115931 -0.0162306735 -NH2 -0.0506238211 -0.0205113613 -NH3 -0.0527749537 -0.0239861847 -NO -0.1109873352 -0.0496761305 -Na -0.2536086727 -0.2322098149 -Na2 -0.5055206591 -0.4626627797 -NaCl -0.5811598636 -0.2674783267 -O -0.0573115436 -0.0247399600 -O2 -0.1205776161 -0.0586978077 -OH -0.0608209062 -0.0297629324 -P -0.2877659514 -0.0094359270 -P2 -0.5850301932 -0.0310107188 -PH2 -0.2909868780 -0.0146753790 -PH3 -0.2918527102 -0.0166357731 -S -0.3061745192 -0.0185087225 -S2 -0.6188515627 -0.0465024715 -SO -0.3701804163 -0.0532459114 -SO2 -0.4367558167 -0.0908922895 -Si -0.2716784652 -0.0054618884 -Si2 -0.5457046182 -0.0155506589 -Si2H6 -0.5493713365 -0.0254708747 -SiH2_1A1 -0.2736718366 -0.0089820201 -SiH2_3B1 -0.2728468508 -0.0083782513 -SiH3 -0.2738183016 -0.0104917213 -SiH4 -0.2742005187 -0.0122163017 -SiO -0.3369993833 -0.0409579691 +N -0.0445627146 -0.0084792507 +N2 -0.1011462516 -0.0324265470 +N2H4 -0.1053731046 -0.0379460253 +NH -0.0478115931 -0.0127343655 +NH2 -0.0506238211 -0.0163957119 +NH3 -0.0527749537 -0.0194016267 +NO -0.1109873352 -0.0397556097 +Na -0.2536086727 -0.2248984566 +Na2 -0.5055206591 -0.4478379861 +NaCl -0.5811598636 -0.2549616839 +O -0.0573115436 -0.0196897146 +O2 -0.1205776161 -0.0469040922 +OH -0.0608209062 -0.0240076645 +P -0.2877659514 -0.0060454212 +P2 -0.5850301932 -0.0243624012 +PH2 -0.2909868780 -0.0114079368 +PH3 -0.2918527102 -0.0133973054 +S -0.3061745192 -0.0145222859 +S2 -0.6188515627 -0.0379786866 +SO -0.3701804163 -0.0428536136 +SO2 -0.4367558167 -0.0745065179 +Si -0.2716784652 -0.0032063675 +Si2 -0.5457046182 -0.0106276252 +Si2H6 -0.5493713365 -0.0203449579 +SiH2_1A1 -0.2736718366 -0.0068350197 +SiH2_3B1 -0.2728468508 -0.0059770954 +SiH3 -0.2738183016 -0.0079983090 +SiH4 -0.2742005187 -0.0096508705 +SiO -0.3369993833 -0.0323472862