From 785556ed3323c51b161f9161ca001fe0cc7bc19e Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 15 Mar 2019 16:30:46 +0100 Subject: [PATCH] added G2_CIPSI_VDZ_PBE_valence.dat --- Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat | 122 ++++++++++---------- Data/data_last/data.py | 8 +- Data/data_last/data_HF_PBE_VDZ | 122 ++++++++++---------- Manuscript/G2-srDFT.tex | 14 +-- 4 files changed, 133 insertions(+), 133 deletions(-) diff --git a/Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat b/Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat index f8a30b0..2bb2870 100644 --- a/Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat +++ b/Data/data_last/G2_CIPSI_VDZ_PBE_valence.dat @@ -1,67 +1,67 @@ Be -14.6525934869 BeH -15.2280885885 -C -37.77495448 -C2H2 -77.1785106139 -C2H4 -78.4295813503 -C2H6 -79.6639266107 -CH -38.4035847905 -CH2_1A1 -39.0536047507 -CH2_3B1 -39.0696932584 -CH3 -39.752591966 -CH3Cl -499.544557501 -CH4 -40.4300412438 -CN -92.5639577203 -CO -113.148649079 -CO2 -188.316829534 -CS -435.67768237 -Cl -459.657812162 -Cl2 -919.391610861 -ClF -559.346326618 -ClO -534.700808839 -F -99.6107251168 -F2 -199.271675379 +C -37.7721441607 +C2H2 -77.1685644112 +C2H4 -78.4198948025 +C2H6 -79.6541916955 +CH -38.4004658932 +CH2_1A1 -39.0502605065 +CH2_3B1 -39.0651973251 +CH3 -39.7478246677 +CH3Cl -499.533545812 +CH4 -40.4251655563 +CN -92.5527043966 +CO -113.136172694 +CO2 -188.294621736 +CS -435.668665676 +Cl -459.65156158 +Cl2 -919.379148215 +ClF -559.330116491 +ClO -534.686474858 +F -99.601087381 +F2 -199.252564278 H -0.4992784 -H2CO -114.322939075 -H2O -76.3163841497 -H2O2 -151.332936627 -H2S -398.914753252 -H3COH -115.532022506 -H3CSH -438.144291377 -HCN -93.2692424822 -HCO -113.672663495 -HCl -460.321084374 -HF -100.323047256 -HOCl -535.363216107 +H2CO -114.309827262 +H2O -76.3078040623 +H2O2 -151.316736015 +H2S -398.909530684 +H3COH -115.518747517 +H3CSH -438.134267169 +HCN -93.2578922602 +HCO -113.659504008 +HCl -460.314812051 +HF -100.312596604 +HOCl -535.348814401 Li -7.4644822742 Li2 -14.9657649998 -LiF -107.283574476 +LiF -107.272764884 LiH -8.0500893996 -N -54.504189876 -N2 -109.367921659 -N2H4 -111.675255278 -NH -55.1297878564 -NH2 -55.7816443145 -NH3 -56.4598848231 -NO -129.708001844 -Na -162.096718178 -Na2 -324.219009633 -NaCl -621.902748771 -O -74.9632601139 -O2 -150.113488777 -OH -75.6246883299 -P -340.810421791 -P2 -681.788588341 -PH2 -342.041309937 -PH3 -342.675433593 -S -397.638128967 -S2 -795.422805549 -SO -472.772602683 -SO2 -547.906305454 -Si -288.926561047 -Si2 -577.960779475 -Si2H6 -581.667037902 -SiH2_1A1 -290.158660519 -SiH2_3B1 -290.126971128 -SiH3 -290.772284826 -SiH4 -291.42162663 -SiO -364.16747282 +N -54.4986466632 +N2 -109.355217359 +N2H4 -111.662248129 +NH -55.1237971238 +NH2 -55.7753567176 +NH3 -56.4532067718 +NO -129.693320568 +Na -162.090168414 +Na2 -324.20583442 +NaCl -621.889758947 +O -74.9556404776 +O2 -150.096245317 +OH -75.6166377093 +P -340.80577349 +P2 -681.779764128 +PH2 -342.037011935 +PH3 -342.671243383 +S -397.632766135 +S2 -795.411797912 +SO -472.758321295 +SO2 -547.883560823 +Si -288.92319477 +Si2 -577.953909389 +Si2H6 -581.660794869 +SiH2_1A1 -290.155628164 +SiH2_3B1 -290.123753863 +SiH3 -290.769139726 +SiH4 -291.418537313 +SiO -364.155301338 diff --git a/Data/data_last/data.py b/Data/data_last/data.py index 87d41ef..53da892 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_PBE_VDZ' 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_VTZ_PBE.dat","w+") +file_PBE = open("G2_CIPSI_VDZ_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_VTZ_PBE_valence.dat","w+") +file_PBE_val = open("G2_CIPSI_VDZ_PBE_valence.dat","w+") count=0 for e in ev: if (count==1): diff --git a/Data/data_last/data_HF_PBE_VDZ b/Data/data_last/data_HF_PBE_VDZ index 5aa8290..aabe8c1 100644 --- a/Data/data_last/data_HF_PBE_VDZ +++ b/Data/data_last/data_HF_PBE_VDZ @@ -1,67 +1,67 @@ Be -0.0351824769 -0.0351824769 BeH -0.0388552485 -0.0388552485 -C -0.0510699993 -0.0144533400 -C2H2 -0.1344183101 -0.0675638139 -C2H4 -0.1399273614 -0.0730814403 -C2H6 -0.1468790719 -0.0804449107 -CH -0.0589419464 -0.0233342305 -CH2_1A1 -0.0656398423 -0.0306757907 -CH2_3B1 -0.0620543871 -0.0277657984 -CH3 -0.0697891625 -0.0362591260 -CH3Cl -0.4485264458 -0.1036385807 -CH4 -0.0756296302 -0.0424862838 -CN -0.1385480264 -0.0707897903 -CO -0.1602621525 -0.0933056287 -CO2 -0.2643184625 -0.1670455340 -CS -0.4107390525 -0.0716905402 -Cl -0.3708024335 -0.0585953320 -Cl2 -0.7514903638 -0.1274856510 -ClF -0.4945350455 -0.1518779879 -ClO -0.4711260728 -0.1265451192 -F -0.1143711298 -0.0830217868 -F2 -0.2359173340 -0.1734896386 +C -0.0510699993 -0.0116430207 +C2H2 -0.1344183101 -0.0576176112 +C2H4 -0.1399273614 -0.0633948925 +C2H6 -0.1468790719 -0.0707099955 +CH -0.0589419464 -0.0202153332 +CH2_1A1 -0.0656398423 -0.0273315465 +CH2_3B1 -0.0620543871 -0.0232698651 +CH3 -0.0697891625 -0.0314918277 +CH3Cl -0.4485264458 -0.0926268919 +CH4 -0.0756296302 -0.0376105963 +CN -0.1385480264 -0.0595364666 +CO -0.1602621525 -0.0808292444 +CO2 -0.2643184625 -0.1448377360 +CS -0.4107390525 -0.0626738459 +Cl -0.3708024335 -0.0523447499 +Cl2 -0.7514903638 -0.1150230048 +ClF -0.4945350455 -0.1356678610 +ClO -0.4711260728 -0.1122111380 +F -0.1143711298 -0.0733840510 +F2 -0.2359173340 -0.1543785379 H -0.0000000000 -0.0000000000 -H2CO -0.1684756864 -0.1027231252 -H2O -0.1067167252 -0.0747335797 -H2O2 -0.2043054457 -0.1391092366 -H2S -0.3540431607 -0.0505609518 -H3COH -0.1768437028 -0.1115816962 -H3CSH -0.4263637821 -0.0894675170 -HCN -0.1462686680 -0.0790805922 -HCO -0.1630027055 -0.0970216145 -HCl -0.3774160940 -0.0660672543 -HF -0.1244695758 -0.0943850257 -HOCl -0.4778474503 -0.1335191469 +H2CO -0.1684756864 -0.0896113120 +H2O -0.1067167252 -0.0661534923 +H2O2 -0.2043054457 -0.1229086249 +H2S -0.3540431607 -0.0453383842 +H3COH -0.1768437028 -0.0983067067 +H3CSH -0.4263637821 -0.0794433089 +HCN -0.1462686680 -0.0677303702 +HCO -0.1630027055 -0.0838621283 +HCl -0.3774160940 -0.0597949312 +HF -0.1244695758 -0.0839343737 +HOCl -0.4778474503 -0.1191174411 Li -0.0318454142 -0.0318454142 Li2 -0.0643723698 -0.0643723698 -LiF -0.1572266491 -0.1276083855 +LiF -0.1572266491 -0.1167987935 LiH -0.0353611396 -0.0353611396 -N -0.0623457321 -0.0258308960 -N2 -0.1586700147 -0.0911472889 -N2H4 -0.1745072025 -0.1080684279 -NH -0.0731075734 -0.0382103764 -NH2 -0.0824285826 -0.0486040045 -NH3 -0.0901902394 -0.0572180231 -NO -0.1743177099 -0.1080944944 -Na -0.2639030394 -0.2425096682 -Na2 -0.5280585959 -0.4852331031 -NaCl -0.6450010959 -0.3125646411 -O -0.0875538843 -0.0532912239 -O2 -0.1904575335 -0.1257327374 -OH -0.0979824163 -0.0650116899 -P -0.3161047916 -0.0187694807 -P2 -0.6555656358 -0.0623096806 -PH2 -0.3280651835 -0.0320186973 -PH3 -0.3325322133 -0.0370250027 -S -0.3421827385 -0.0372489868 -S2 -0.6990817187 -0.0909995086 -SO -0.4453029862 -0.1094720831 -SO2 -0.5522375300 -0.1857071241 -Si -0.3008543507 -0.0110516771 -Si2 -0.6102306083 -0.0319612048 -Si2H6 -0.6319233510 -0.0559685019 -SiH2_1A1 -0.3097315922 -0.0206615293 -SiH2_3B1 -0.3075640871 -0.0186005082 -SiH3 -0.3124534206 -0.0240028762 -SiH4 -0.3162563540 -0.0283827202 -SiO -0.4069844592 -0.0856282403 +N -0.0623457321 -0.0202876832 +N2 -0.1586700147 -0.0784429887 +N2H4 -0.1745072025 -0.0950612790 +NH -0.0731075734 -0.0322196438 +NH2 -0.0824285826 -0.0423164076 +NH3 -0.0901902394 -0.0505399718 +NO -0.1743177099 -0.0934132184 +Na -0.2639030394 -0.2359599037 +Na2 -0.5280585959 -0.4720578896 +NaCl -0.6450010959 -0.2995748174 +O -0.0875538843 -0.0456715876 +O2 -0.1904575335 -0.1084892767 +OH -0.0979824163 -0.0569610693 +P -0.3161047916 -0.0141211802 +P2 -0.6555656358 -0.0534854684 +PH2 -0.3280651835 -0.0277206946 +PH3 -0.3325322133 -0.0328347930 +S -0.3421827385 -0.0318861549 +S2 -0.6990817187 -0.0799918716 +SO -0.4453029862 -0.0951906955 +SO2 -0.5522375300 -0.1629624930 +Si -0.3008543507 -0.0076854003 +Si2 -0.6102306083 -0.0250911188 +Si2H6 -0.6319233510 -0.0497254693 +SiH2_1A1 -0.3097315922 -0.0176291740 +SiH2_3B1 -0.3075640871 -0.0153832428 +SiH3 -0.3124534206 -0.0208577756 +SiH4 -0.3162563540 -0.0252934030 +SiO -0.4069844592 -0.0734567575 diff --git a/Manuscript/G2-srDFT.tex b/Manuscript/G2-srDFT.tex index 1f23909..19658ab 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -125,10 +125,10 @@ V5Z & - & 144.3 & - & 145.1 %\hline & CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\ \hline -V2Z & 200.9 & 216.3 & 218.2 & 222.3 & 225.8 \\ -V3Z & 217.1 & 223.1 & 225.8 & 224.6 & 229.5 \\ -V4Z & 223.5 & 227.9 & 228.8 & 227.7 & 230.3 \\ -V5Z & 225.7 & 227.9 & 228.4 & 227.7 & 229.7 \\ +V2Z & 200.9 & 216.3 & 218.2 & 222.3 & 224.8 \\ +V3Z & 217.1 & 223.1 & 225.8 & 224.6 & 226.7 \\ +V4Z & 223.5 & 227.9 & 228.8 & 227.7 & 228.3 \\ +V5Z & 225.7 & 227.9 & 228.4 & 227.7 & 228.3 \\ %\hline & \multicolumn{5}{c}{Estimated exact} \\ & \multicolumn{5}{c}{ 227.6} \\ @@ -165,9 +165,9 @@ V5Z & & & %\hline & CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\ \hline -V2Z & 105.3 & 111.8 & 112.5 & 115.0 & 117.3 \\ -V3Z & 114.6 & 117.2 & 118.5 & 118.4 & 120.5 \\ -V4Z & 118.0 & 120.0 & 120.2 & 120.2 & 121.2 \\ +V2Z & 105.3 & 111.8 & 112.5 & 115.0 & 116.1 \\ +V3Z & 114.6 & 117.2 & 118.5 & 118.4 & 119.4 \\ +V4Z & 118.0 & 120.0 & 120.2 & 120.2 & 120.5 \\ V5Z & & & & & \\ %\hline & \multicolumn{5}{c}{Estimated exact} \\