From d78733a59123959e99f4515f809bfbdce34d5fc5 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 6 Dec 2018 09:15:07 +0100 Subject: [PATCH 1/3] added data on G2 VDZ --- Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_C_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_F_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_H_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_N_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_O_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_P_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_S_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ | 31 +++++++++++++++++++ .../data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ | 31 +++++++++++++++++++ .../data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ | 31 +++++++++++++++++++ Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ | 31 +++++++++++++++++++ 67 files changed, 2077 insertions(+) create mode 100644 Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_C_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_F_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_H_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_N_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_O_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_P_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_S_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ create mode 100644 Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ diff --git a/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ new file mode 100644 index 0000000..a1c3ef8 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0445073187 -0.0384541160 +0.0000001 0.000001 -0.0445189030 -0.0384579451 +0.0000001 0.00001 -0.0444170248 -0.0385030839 +0.0000001 0.0001 -0.0445226610 -0.0387952586 +0.0000001 0.001 -0.0447149568 -0.0393527028 +0.0000001 0.9 -0.0450857221 -0.0396084456 +0.000001 0.0000001 -0.0445078345 -0.0384544665 +0.000001 0.000001 -0.0445194187 -0.0384582955 +0.000001 0.00001 -0.0444175303 -0.0385034324 +0.000001 0.0001 -0.0445231652 -0.0387956070 +0.000001 0.001 -0.0447154599 -0.0393530479 +0.000001 0.9 -0.0450862187 -0.0396087891 +0.00001 0.0000001 -0.0445104941 -0.0384566974 +0.00001 0.000001 -0.0445220606 -0.0384605259 +0.00001 0.00001 -0.0444203717 -0.0385056595 +0.00001 0.0001 -0.0445260416 -0.0387978354 +0.00001 0.001 -0.0447183240 -0.0393552804 +0.00001 0.9 -0.0450890884 -0.0396110180 +0.0001 0.0000001 -0.0445115475 -0.0384573009 +0.0001 0.000001 -0.0445231431 -0.0384611298 +0.0001 0.00001 -0.0444211822 -0.0385062512 +0.0001 0.0001 -0.0445260996 -0.0387984161 +0.0001 0.001 -0.0447184085 -0.0393560078 +0.0001 0.9 -0.0450879314 -0.0396116494 +0.001 0.0000001 -0.0445163893 -0.0384595889 +0.001 0.000001 -0.0445278757 -0.0384634208 +0.001 0.00001 -0.0444282113 -0.0385085984 +0.001 0.0001 -0.0445337947 -0.0388007378 +0.001 0.001 -0.0447259695 -0.0393581555 +0.001 0.9 -0.0450972828 -0.0396138931 diff --git a/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ new file mode 100644 index 0000000..0bf3471 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0409660734 -0.0350701402 +0.0000001 0.000001 -0.0409604662 -0.0350693529 +0.0000001 0.00001 -0.0410185066 -0.0351361091 +0.0000001 0.0001 -0.0410906958 -0.0353444676 +0.0000001 0.001 -0.0410906958 -0.0353444676 +0.0000001 0.9 -0.0413655129 -0.0354156869 +0.000001 0.0000001 -0.0409687694 -0.0350720971 +0.000001 0.000001 -0.0409631634 -0.0350713102 +0.000001 0.00001 -0.0410211952 -0.0351380619 +0.000001 0.0001 -0.0410933938 -0.0353464205 +0.000001 0.001 -0.0410933938 -0.0353464205 +0.000001 0.9 -0.0413681718 -0.0354176476 +0.00001 0.0000001 -0.0409704543 -0.0350732474 +0.00001 0.000001 -0.0409648485 -0.0350724606 +0.00001 0.00001 -0.0410228646 -0.0351392119 +0.00001 0.0001 -0.0410951472 -0.0353475704 +0.00001 0.001 -0.0410951472 -0.0353475704 +0.00001 0.9 -0.0413699181 -0.0354187974 +0.0001 0.0000001 -0.0409725903 -0.0350735942 +0.0001 0.000001 -0.0409669798 -0.0350728072 +0.0001 0.00001 -0.0410250615 -0.0351395638 +0.0001 0.0001 -0.0410995094 -0.0353479090 +0.0001 0.001 -0.0410995094 -0.0353479090 +0.0001 0.9 -0.0413744540 -0.0354191259 +0.001 0.0000001 -0.0409725903 -0.0350735942 +0.001 0.000001 -0.0409669798 -0.0350728072 +0.001 0.00001 -0.0410250615 -0.0351395638 +0.001 0.0001 -0.0410995094 -0.0353479090 +0.001 0.001 -0.0410995094 -0.0353479090 +0.001 0.9 -0.0413744540 -0.0354191259 diff --git a/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ new file mode 100644 index 0000000..00b51b1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1429227858 -0.1327954175 +0.0000001 0.000001 -0.1430071942 -0.1331396554 +0.0000001 0.00001 -0.1431331725 -0.1337864732 +0.0000001 0.0001 -0.1437498413 -0.1363911696 +0.0000001 0.001 -0.1448291324 -0.1429225839 +0.0000001 0.9 -0.1449203116 -0.1430417302 +0.000001 0.0000001 -0.1429243914 -0.1327955203 +0.000001 0.000001 -0.1430088013 -0.1331397599 +0.000001 0.00001 -0.1431348322 -0.1337865801 +0.000001 0.0001 -0.1437514766 -0.1363913057 +0.000001 0.001 -0.1448307102 -0.1429227709 +0.000001 0.9 -0.1449217973 -0.1430418877 +0.00001 0.0000001 -0.1429437851 -0.1327982984 +0.00001 0.000001 -0.1430282056 -0.1331425390 +0.00001 0.00001 -0.1431543613 -0.1337893830 +0.00001 0.0001 -0.1437710228 -0.1363941154 +0.00001 0.001 -0.1448505529 -0.1429256865 +0.00001 0.9 -0.1449416964 -0.1430449163 +0.0001 0.0000001 -0.1430219387 -0.1328070674 +0.0001 0.000001 -0.1431064203 -0.1331513177 +0.0001 0.00001 -0.1432329933 -0.1337982178 +0.0001 0.0001 -0.1438499284 -0.1364030839 +0.0001 0.001 -0.1449305119 -0.1429353186 +0.0001 0.9 -0.1450216258 -0.1430547046 +0.001 0.0000001 -0.1431044562 -0.1328065443 +0.001 0.000001 -0.1431889040 -0.1331508014 +0.001 0.00001 -0.1433154287 -0.1337976870 +0.001 0.0001 -0.1439326556 -0.1364031886 +0.001 0.001 -0.1450129238 -0.1429365136 +0.001 0.9 -0.1451021493 -0.1430552076 diff --git a/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ new file mode 100644 index 0000000..5f107d6 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1491023265 -0.1379587541 +0.0000001 0.000001 -0.1492331894 -0.1385601063 +0.0000001 0.00001 -0.1493740235 -0.1394068303 +0.0000001 0.0001 -0.1503025991 -0.1430716337 +0.0000001 0.001 -0.1514463955 -0.1509421187 +0.0000001 0.9 -0.1515341742 -0.1510397096 +0.000001 0.0000001 -0.1491025592 -0.1379575218 +0.000001 0.000001 -0.1492334713 -0.1385588773 +0.000001 0.00001 -0.1493744351 -0.1394056043 +0.000001 0.0001 -0.1503030258 -0.1430704464 +0.000001 0.001 -0.1514467497 -0.1509410444 +0.000001 0.9 -0.1515343599 -0.1510385739 +0.00001 0.0000001 -0.1491246714 -0.1379598116 +0.00001 0.000001 -0.1492556192 -0.1385611725 +0.00001 0.00001 -0.1493966676 -0.1394079099 +0.00001 0.0001 -0.1503252529 -0.1430727212 +0.00001 0.001 -0.1514691043 -0.1509435090 +0.00001 0.9 -0.1515567078 -0.1510410867 +0.0001 0.0000001 -0.1492031851 -0.1379672032 +0.0001 0.000001 -0.1493344409 -0.1385686395 +0.0001 0.00001 -0.1494763113 -0.1394154901 +0.0001 0.0001 -0.1504044378 -0.1430805707 +0.0001 0.001 -0.1515489463 -0.1509531237 +0.0001 0.9 -0.1516352818 -0.1510503917 +0.001 0.0000001 -0.1493350787 -0.1379681079 +0.001 0.000001 -0.1494666728 -0.1385696229 +0.001 0.00001 -0.1496091217 -0.1394166011 +0.001 0.0001 -0.1505379950 -0.1430821330 +0.001 0.001 -0.1516839579 -0.1509569898 +0.001 0.9 -0.1517684307 -0.1510538021 diff --git a/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ new file mode 100644 index 0000000..91d7bb5 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1564445059 -0.1445941505 +0.0000001 0.000001 -0.1565868004 -0.1453579769 +0.0000001 0.00001 -0.1566859326 -0.1461793423 +0.0000001 0.0001 -0.1578538570 -0.1506643516 +0.0000001 0.001 -0.1591329582 -0.1602174196 +0.0000001 0.9 -0.1592559898 -0.1603392410 +0.000001 0.0000001 -0.1564455293 -0.1445922367 +0.000001 0.000001 -0.1565879177 -0.1453560648 +0.000001 0.00001 -0.1566871729 -0.1461774313 +0.000001 0.0001 -0.1578551474 -0.1506624453 +0.000001 0.001 -0.1591342765 -0.1602156111 +0.000001 0.9 -0.1592572259 -0.1603374084 +0.00001 0.0000001 -0.1564636910 -0.1445927865 +0.00001 0.000001 -0.1566061858 -0.1453566260 +0.00001 0.00001 -0.1567055860 -0.1461780134 +0.00001 0.0001 -0.1578735389 -0.1506629911 +0.00001 0.001 -0.1591528018 -0.1602163900 +0.00001 0.9 -0.1592757395 -0.1603382207 +0.0001 0.0000001 -0.1565582811 -0.1446014884 +0.0001 0.000001 -0.1567009521 -0.1453654435 +0.0001 0.00001 -0.1568004462 -0.1461869304 +0.0001 0.0001 -0.1579671776 -0.1506723076 +0.0001 0.001 -0.1592467275 -0.1602279115 +0.0001 0.9 -0.1593679561 -0.1603492689 +0.001 0.0000001 -0.1567287769 -0.1445979117 +0.001 0.000001 -0.1568721743 -0.1453620004 +0.001 0.00001 -0.1569723080 -0.1461836262 +0.001 0.0001 -0.1581401842 -0.1506694937 +0.001 0.001 -0.1594225077 -0.1602278632 +0.001 0.9 -0.1595421453 -0.1603489406 diff --git a/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ new file mode 100644 index 0000000..1ad2135 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0719235174 -0.0647033046 +0.0000001 0.000001 -0.0719352312 -0.0647602668 +0.0000001 0.00001 -0.0719766833 -0.0650172857 +0.0000001 0.0001 -0.0721535553 -0.0657902693 +0.0000001 0.001 -0.0729798740 -0.0697444499 +0.0000001 0.9 -0.0731380911 -0.0698737030 +0.000001 0.0000001 -0.0719231640 -0.0647030704 +0.000001 0.000001 -0.0719349010 -0.0647600330 +0.000001 0.00001 -0.0719764479 -0.0650170523 +0.000001 0.0001 -0.0721533821 -0.0657900423 +0.000001 0.001 -0.0729796954 -0.0697442528 +0.000001 0.9 -0.0731379298 -0.0698735068 +0.00001 0.0000001 -0.0719245339 -0.0647036102 +0.00001 0.000001 -0.0719362477 -0.0647605722 +0.00001 0.00001 -0.0719777227 -0.0650175932 +0.00001 0.0001 -0.0721545940 -0.0657905904 +0.00001 0.001 -0.0729806583 -0.0697447187 +0.00001 0.9 -0.0731390345 -0.0698740466 +0.0001 0.0000001 -0.0719497389 -0.0647061800 +0.0001 0.000001 -0.0719614973 -0.0647631432 +0.0001 0.00001 -0.0720032111 -0.0650201758 +0.0001 0.0001 -0.0721801874 -0.0657932147 +0.0001 0.001 -0.0730068954 -0.0697477946 +0.0001 0.9 -0.0731653815 -0.0698772208 +0.001 0.0000001 -0.0720518744 -0.0647233235 +0.001 0.000001 -0.0720638231 -0.0647802921 +0.001 0.00001 -0.0721064402 -0.0650374153 +0.001 0.0001 -0.0722838648 -0.0658105823 +0.001 0.001 -0.0731108055 -0.0697660831 +0.001 0.9 -0.0732697021 -0.0698961094 diff --git a/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ new file mode 100644 index 0000000..968a8fa --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0679241404 -0.0609818301 +0.0000001 0.000001 -0.0679438100 -0.0610436844 +0.0000001 0.00001 -0.0679786037 -0.0611941024 +0.0000001 0.0001 -0.0682395848 -0.0620489563 +0.0000001 0.001 -0.0690362696 -0.0657696541 +0.0000001 0.9 -0.0693894606 -0.0660517092 +0.000001 0.0000001 -0.0679235861 -0.0609817255 +0.000001 0.000001 -0.0679432561 -0.0610435799 +0.000001 0.00001 -0.0679780547 -0.0611939982 +0.000001 0.0001 -0.0682390433 -0.0620488558 +0.000001 0.001 -0.0690356902 -0.0657695545 +0.000001 0.9 -0.0693888396 -0.0660516004 +0.00001 0.0000001 -0.0679235667 -0.0609807818 +0.00001 0.000001 -0.0679432379 -0.0610426365 +0.00001 0.00001 -0.0679780523 -0.0611930573 +0.00001 0.0001 -0.0682390818 -0.0620479192 +0.00001 0.001 -0.0690357843 -0.0657686754 +0.00001 0.9 -0.0693888074 -0.0660506637 +0.0001 0.0000001 -0.0679340261 -0.0609856676 +0.0001 0.000001 -0.0679537224 -0.0610475158 +0.0001 0.00001 -0.0679886260 -0.0611979278 +0.0001 0.0001 -0.0682499823 -0.0620527349 +0.0001 0.001 -0.0690468566 -0.0657729310 +0.0001 0.9 -0.0694010251 -0.0660553074 +0.001 0.0000001 -0.0680843026 -0.0609979866 +0.001 0.000001 -0.0681041535 -0.0610598503 +0.001 0.00001 -0.0681397616 -0.0612103066 +0.001 0.0001 -0.0684018438 -0.0620649268 +0.001 0.001 -0.0692024567 -0.0657885151 +0.001 0.9 -0.0695554846 -0.0660705544 diff --git a/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ new file mode 100644 index 0000000..dc2834c --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4058974159 -0.4469277499 +0.0000001 0.000001 -0.4059745231 -0.4475429757 +0.0000001 0.00001 -0.4060142665 -0.4482935178 +0.0000001 0.0001 -0.4064424139 -0.4507790826 +0.0000001 0.001 -0.4073527274 -0.4585404702 +0.0000001 0.9 -0.4076488114 -0.4588594479 +0.000001 0.0000001 -0.4059048743 -0.4469295126 +0.000001 0.000001 -0.4059820319 -0.4475447425 +0.000001 0.00001 -0.4060218693 -0.4482952879 +0.000001 0.0001 -0.4064500632 -0.4507808451 +0.000001 0.001 -0.4073603984 -0.4585422987 +0.000001 0.9 -0.4076564007 -0.4588612502 +0.00001 0.0000001 -0.4059286107 -0.4469343157 +0.00001 0.000001 -0.4060057907 -0.4475495470 +0.00001 0.00001 -0.4060456698 -0.4483000907 +0.00001 0.0001 -0.4064738738 -0.4507855763 +0.00001 0.001 -0.4073843756 -0.4585470830 +0.00001 0.9 -0.4076803217 -0.4588660539 +0.0001 0.0000001 -0.4059921926 -0.4469403712 +0.0001 0.000001 -0.4060695720 -0.4475556581 +0.0001 0.00001 -0.4061098254 -0.4483062526 +0.0001 0.0001 -0.4065379126 -0.4507917247 +0.0001 0.001 -0.4074488553 -0.4585542395 +0.0001 0.9 -0.4077442718 -0.4588731737 +0.001 0.0000001 -0.4061078153 -0.4469663829 +0.001 0.000001 -0.4061853791 -0.4475817520 +0.001 0.00001 -0.4062259211 -0.4483324564 +0.001 0.0001 -0.4066539183 -0.4508180671 +0.001 0.001 -0.4075654716 -0.4585822475 +0.001 0.9 -0.4078582264 -0.4589003986 diff --git a/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ new file mode 100644 index 0000000..01e82d8 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0753491801 -0.0684836806 +0.0000001 0.000001 -0.0753785913 -0.0685983374 +0.0000001 0.00001 -0.0754155939 -0.0688504761 +0.0000001 0.0001 -0.0757022952 -0.0699866240 +0.0000001 0.001 -0.0766267748 -0.0743407902 +0.0000001 0.9 -0.0769932222 -0.0746471460 +0.000001 0.0000001 -0.0753493233 -0.0684833836 +0.000001 0.000001 -0.0753787450 -0.0685980412 +0.000001 0.00001 -0.0754157974 -0.0688501813 +0.000001 0.0001 -0.0757025776 -0.0699863364 +0.000001 0.001 -0.0766270525 -0.0743405373 +0.000001 0.9 -0.0769934608 -0.0746468783 +0.00001 0.0000001 -0.0753474080 -0.0684825201 +0.00001 0.000001 -0.0753768158 -0.0685971778 +0.00001 0.00001 -0.0754138313 -0.0688493226 +0.00001 0.0001 -0.0757005693 -0.0699854856 +0.00001 0.001 -0.0766248374 -0.0743396356 +0.00001 0.9 -0.0769911136 -0.0746459417 +0.0001 0.0000001 -0.0753735400 -0.0684873885 +0.0001 0.000001 -0.0754030239 -0.0686020508 +0.0001 0.00001 -0.0754403966 -0.0688542123 +0.0001 0.0001 -0.0757275956 -0.0699904007 +0.0001 0.001 -0.0766521943 -0.0743448103 +0.0001 0.9 -0.0770187959 -0.0746512788 +0.001 0.0000001 -0.0755396965 -0.0685055044 +0.001 0.000001 -0.0755693791 -0.0686201747 +0.001 0.00001 -0.0756074003 -0.0688723476 +0.001 0.0001 -0.0758954854 -0.0700084982 +0.001 0.001 -0.0768238007 -0.0743651354 +0.001 0.9 -0.0771902701 -0.0746717648 diff --git a/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ new file mode 100644 index 0000000..9c6de07 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0811618991 -0.0741960751 +0.0000001 0.000001 -0.0812051875 -0.0743976097 +0.0000001 0.00001 -0.0812225555 -0.0747683432 +0.0000001 0.0001 -0.0815610592 -0.0760480029 +0.0000001 0.001 -0.0826589889 -0.0812566190 +0.0000001 0.9 -0.0829219993 -0.0814768593 +0.000001 0.0000001 -0.0811602058 -0.0741946673 +0.000001 0.000001 -0.0812035622 -0.0743962067 +0.000001 0.00001 -0.0812212211 -0.0747669370 +0.000001 0.0001 -0.0815597727 -0.0760466128 +0.000001 0.001 -0.0826578349 -0.0812554339 +0.000001 0.9 -0.0829206875 -0.0814756074 +0.00001 0.0000001 -0.0811538745 -0.0741943413 +0.00001 0.000001 -0.0811972065 -0.0743958733 +0.00001 0.00001 -0.0812148486 -0.0747666026 +0.00001 0.0001 -0.0815534451 -0.0760462477 +0.00001 0.001 -0.0826510729 -0.0812547736 +0.00001 0.9 -0.0829141783 -0.0814750238 +0.0001 0.0000001 -0.0811823717 -0.0741973408 +0.0001 0.000001 -0.0812257653 -0.0743988862 +0.0001 0.00001 -0.0812437277 -0.0747696339 +0.0001 0.0001 -0.0815820075 -0.0760493003 +0.0001 0.001 -0.0826801904 -0.0812583746 +0.0001 0.9 -0.0829428677 -0.0814785470 +0.001 0.0000001 -0.0813004316 -0.0742166473 +0.001 0.000001 -0.0813440986 -0.0744181555 +0.001 0.00001 -0.0813634351 -0.0747889052 +0.001 0.0001 -0.0817018231 -0.0760683883 +0.001 0.001 -0.0828005700 -0.0812767284 +0.001 0.9 -0.0830647673 -0.0814977534 diff --git a/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ new file mode 100644 index 0000000..4395581 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0654696362 -0.0580238099 +0.0000001 0.000001 -0.0654757928 -0.0580454762 +0.0000001 0.00001 -0.0655152465 -0.0581718751 +0.0000001 0.0001 -0.0656176949 -0.0586087143 +0.0000001 0.001 -0.0663787647 -0.0614750066 +0.0000001 0.9 -0.0667190040 -0.0617787020 +0.000001 0.0000001 -0.0654698180 -0.0580238276 +0.000001 0.000001 -0.0654759786 -0.0580454938 +0.000001 0.00001 -0.0655154415 -0.0581718929 +0.000001 0.0001 -0.0656179152 -0.0586087322 +0.000001 0.001 -0.0663789909 -0.0614750238 +0.000001 0.9 -0.0667192480 -0.0617787252 +0.00001 0.0000001 -0.0654712144 -0.0580241759 +0.00001 0.000001 -0.0654773804 -0.0580458421 +0.00001 0.00001 -0.0655168572 -0.0581722415 +0.00001 0.0001 -0.0656193668 -0.0586090816 +0.00001 0.001 -0.0663803052 -0.0614753297 +0.00001 0.9 -0.0667206981 -0.0617790718 +0.0001 0.0000001 -0.0654959591 -0.0580273993 +0.0001 0.000001 -0.0655021394 -0.0580490646 +0.0001 0.00001 -0.0655416600 -0.0581754634 +0.0001 0.0001 -0.0656443175 -0.0586123166 +0.0001 0.001 -0.0664056726 -0.0614787039 +0.0001 0.9 -0.0667464443 -0.0617826110 +0.001 0.0000001 -0.0655994446 -0.0580412797 +0.001 0.000001 -0.0656056819 -0.0580629581 +0.001 0.00001 -0.0656454460 -0.0581894535 +0.001 0.0001 -0.0657485072 -0.0586265100 +0.001 0.001 -0.0665125889 -0.0614953878 +0.001 0.9 -0.0668530503 -0.0617993712 diff --git a/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ new file mode 100644 index 0000000..065b47d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1463989102 -0.1370019996 +0.0000001 0.000001 -0.1464517561 -0.1372344741 +0.0000001 0.00001 -0.1465359439 -0.1377154173 +0.0000001 0.0001 -0.1469465451 -0.1396575093 +0.0000001 0.001 -0.1481564756 -0.1463922104 +0.0000001 0.9 -0.1482240768 -0.1465235114 +0.000001 0.0000001 -0.1464011530 -0.1370019245 +0.000001 0.000001 -0.1464539996 -0.1372344011 +0.000001 0.00001 -0.1465381870 -0.1377153475 +0.000001 0.0001 -0.1469487943 -0.1396574549 +0.000001 0.001 -0.1481587539 -0.1463922473 +0.000001 0.9 -0.1482263076 -0.1465235318 +0.00001 0.0000001 -0.1464200580 -0.1370043044 +0.00001 0.000001 -0.1464729185 -0.1372367803 +0.00001 0.00001 -0.1465571462 -0.1377177474 +0.00001 0.0001 -0.1469678741 -0.1396598564 +0.00001 0.001 -0.1481782321 -0.1463947674 +0.00001 0.9 -0.1482459647 -0.1465262016 +0.0001 0.0000001 -0.1465035890 -0.1370162059 +0.0001 0.000001 -0.1465565156 -0.1372486591 +0.0001 0.00001 -0.1466409470 -0.1377296809 +0.0001 0.0001 -0.1470523720 -0.1396717310 +0.0001 0.001 -0.1482647356 -0.1464068616 +0.0001 0.9 -0.1483336054 -0.1465390264 +0.001 0.0000001 -0.1466604988 -0.1370396549 +0.001 0.000001 -0.1467133885 -0.1372721867 +0.001 0.00001 -0.1467977143 -0.1377533247 +0.001 0.0001 -0.1472090375 -0.1396960744 +0.001 0.001 -0.1484222129 -0.1464346345 +0.001 0.9 -0.1484893108 -0.1465661535 diff --git a/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ new file mode 100644 index 0000000..87a97c9 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2648993232 -0.2623263131 +0.0000001 0.000001 -0.2649879154 -0.2630770386 +0.0000001 0.00001 -0.2650039264 -0.2637978052 +0.0000001 0.0001 -0.2656301650 -0.2682147416 +0.0000001 0.001 -0.2667635505 -0.2776769473 +0.0000001 0.9 -0.2667407589 -0.2777630022 +0.000001 0.0000001 -0.2649054642 -0.2623258175 +0.000001 0.000001 -0.2649940407 -0.2630765434 +0.000001 0.00001 -0.2650100406 -0.2637973105 +0.000001 0.0001 -0.2656362678 -0.2682143577 +0.000001 0.001 -0.2667695050 -0.2776765143 +0.000001 0.9 -0.2667465949 -0.2777625070 +0.00001 0.0000001 -0.2649451575 -0.2623309896 +0.00001 0.000001 -0.2650337384 -0.2630817025 +0.00001 0.00001 -0.2650498281 -0.2638025352 +0.00001 0.0001 -0.2656763217 -0.2682199309 +0.00001 0.001 -0.2668094306 -0.2776813621 +0.00001 0.9 -0.2667865072 -0.2777673717 +0.0001 0.0000001 -0.2650046773 -0.2623371354 +0.0001 0.000001 -0.2650932449 -0.2630877941 +0.0001 0.00001 -0.2651093972 -0.2638086495 +0.0001 0.0001 -0.2657360452 -0.2682262513 +0.0001 0.001 -0.2668691348 -0.2776871462 +0.0001 0.9 -0.2668457886 -0.2777727205 +0.001 0.0000001 -0.2651223325 -0.2623283683 +0.001 0.000001 -0.2652107177 -0.2630789878 +0.001 0.00001 -0.2652268229 -0.2637998266 +0.001 0.0001 -0.2658537512 -0.2682191530 +0.001 0.001 -0.2669849530 -0.2776786044 +0.001 0.9 -0.2669596581 -0.2777630299 diff --git a/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ new file mode 100644 index 0000000..aab513f --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1637504572 -0.1588253810 +0.0000001 0.000001 -0.1637948022 -0.1590740210 +0.0000001 0.00001 -0.1638313079 -0.1594592371 +0.0000001 0.0001 -0.1641555363 -0.1613060659 +0.0000001 0.001 -0.1651607043 -0.1678918330 +0.0000001 0.9 -0.1652389156 -0.1680811508 +0.000001 0.0000001 -0.1637541342 -0.1588258594 +0.000001 0.000001 -0.1637984822 -0.1590744999 +0.000001 0.00001 -0.1638349885 -0.1594597165 +0.000001 0.0001 -0.1641592273 -0.1613065490 +0.000001 0.001 -0.1651644052 -0.1678923357 +0.000001 0.9 -0.1652426296 -0.1680816653 +0.00001 0.0000001 -0.1637800280 -0.1588310532 +0.00001 0.000001 -0.1638243889 -0.1590796943 +0.00001 0.00001 -0.1638609307 -0.1594649435 +0.00001 0.0001 -0.1641852410 -0.1613118139 +0.00001 0.001 -0.1651905921 -0.1678976664 +0.00001 0.9 -0.1652688499 -0.1680870757 +0.0001 0.0000001 -0.1638488682 -0.1588439788 +0.0001 0.000001 -0.1638932544 -0.1590925945 +0.0001 0.00001 -0.1639298310 -0.1594778147 +0.0001 0.0001 -0.1642543742 -0.1613245672 +0.0001 0.001 -0.1652604255 -0.1679098380 +0.0001 0.9 -0.1653393263 -0.1680997148 +0.001 0.0000001 -0.1639179903 -0.1588519693 +0.001 0.000001 -0.1639623434 -0.1591006039 +0.001 0.00001 -0.1639988389 -0.1594858413 +0.001 0.0001 -0.1643232674 -0.1613329164 +0.001 0.001 -0.1653279129 -0.1679179600 +0.001 0.9 -0.1654076984 -0.1681081481 diff --git a/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ new file mode 100644 index 0000000..5bd676f --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3735336173 -0.4095679987 +0.0000001 0.000001 -0.3735862929 -0.4098677156 +0.0000001 0.00001 -0.3736741863 -0.4105729628 +0.0000001 0.0001 -0.3737935289 -0.4118259118 +0.0000001 0.001 -0.3748041627 -0.4183619577 +0.0000001 0.9 -0.3748774837 -0.4185020809 +0.000001 0.0000001 -0.3735377485 -0.4095684453 +0.000001 0.000001 -0.3735904237 -0.4098681618 +0.000001 0.00001 -0.3736783187 -0.4105734131 +0.000001 0.0001 -0.3737976564 -0.4118263489 +0.000001 0.001 -0.3748082961 -0.4183624251 +0.000001 0.9 -0.3748816371 -0.4185025707 +0.00001 0.0000001 -0.3735721344 -0.4095768269 +0.00001 0.000001 -0.3736248025 -0.4098765351 +0.00001 0.00001 -0.3737127219 -0.4105818139 +0.00001 0.0001 -0.3738320224 -0.4118346474 +0.00001 0.001 -0.3748428706 -0.4183709329 +0.00001 0.9 -0.3749162490 -0.4185111301 +0.0001 0.0000001 -0.3736218386 -0.4095878266 +0.0001 0.000001 -0.3736745347 -0.4098875182 +0.0001 0.00001 -0.3737625694 -0.4105928215 +0.0001 0.0001 -0.3738819887 -0.4118455755 +0.0001 0.001 -0.3748933870 -0.4183817369 +0.0001 0.9 -0.3749675251 -0.4185222425 +0.001 0.0000001 -0.3737816194 -0.4096453492 +0.001 0.000001 -0.3738342028 -0.4099449969 +0.001 0.00001 -0.3739220584 -0.4106502831 +0.001 0.0001 -0.3740407884 -0.4119023509 +0.001 0.001 -0.3750517056 -0.4184397170 +0.001 0.9 -0.3751263217 -0.4185803392 diff --git a/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ new file mode 100644 index 0000000..0815f55 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0580171519 -0.0502251709 +0.0000001 0.000001 -0.0580188643 -0.0502311959 +0.0000001 0.00001 -0.0580551228 -0.0502895248 +0.0000001 0.0001 -0.0580811357 -0.0503598218 +0.0000001 0.001 -0.0586185955 -0.0524703314 +0.0000001 0.9 -0.0592811260 -0.0529692415 +0.000001 0.0000001 -0.0580165906 -0.0502250228 +0.000001 0.000001 -0.0580183030 -0.0502310479 +0.000001 0.00001 -0.0580545614 -0.0502893770 +0.000001 0.0001 -0.0580805746 -0.0503596736 +0.000001 0.001 -0.0586180202 -0.0524701812 +0.000001 0.9 -0.0592805429 -0.0529690909 +0.00001 0.0000001 -0.0580165682 -0.0502250483 +0.00001 0.000001 -0.0580182806 -0.0502310733 +0.00001 0.00001 -0.0580545415 -0.0502894026 +0.00001 0.0001 -0.0580805644 -0.0503597011 +0.00001 0.001 -0.0586179882 -0.0524701717 +0.00001 0.9 -0.0592805484 -0.0529690802 +0.0001 0.0000001 -0.0580262242 -0.0502268908 +0.0001 0.000001 -0.0580279378 -0.0502329159 +0.0001 0.00001 -0.0580642096 -0.0502912436 +0.0001 0.0001 -0.0580902678 -0.0503615511 +0.0001 0.001 -0.0586279337 -0.0524720536 +0.0001 0.9 -0.0592908204 -0.0529709926 +0.001 0.0000001 -0.0580880762 -0.0502311520 +0.001 0.000001 -0.0580897908 -0.0502371820 +0.001 0.00001 -0.0581261109 -0.0502955382 +0.001 0.0001 -0.0581518736 -0.0503657765 +0.001 0.001 -0.0586915699 -0.0524786545 +0.001 0.9 -0.0593558182 -0.0529779971 diff --git a/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ new file mode 100644 index 0000000..e409776 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.6565134322 -0.7505629494 +0.0000001 0.000001 -0.6565453251 -0.7511463312 +0.0000001 0.00001 -0.6564980423 -0.7516975951 +0.0000001 0.0001 -0.6562641885 -0.7519268159 +0.0000001 0.001 -0.6569503105 -0.7612261045 +0.0000001 0.9 -0.6571371122 -0.7615272035 +0.000001 0.0000001 -0.6565264824 -0.7505685991 +0.000001 0.000001 -0.6565583816 -0.7511519721 +0.000001 0.00001 -0.6565111087 -0.7517032378 +0.000001 0.0001 -0.6562772636 -0.7519324432 +0.000001 0.001 -0.6569634595 -0.7612316279 +0.000001 0.9 -0.6571502857 -0.7615327358 +0.00001 0.0000001 -0.6565568634 -0.7505768326 +0.00001 0.000001 -0.6565887722 -0.7511601868 +0.00001 0.00001 -0.6565415242 -0.7517114736 +0.00001 0.0001 -0.6563076802 -0.7519406138 +0.00001 0.001 -0.6569940598 -0.7612396068 +0.00001 0.9 -0.6571808875 -0.7615407684 +0.0001 0.0000001 -0.6565953386 -0.7505923532 +0.0001 0.000001 -0.6566272462 -0.7511756709 +0.0001 0.00001 -0.6565800017 -0.7517269570 +0.0001 0.0001 -0.6563461678 -0.7519560256 +0.0001 0.001 -0.6570324743 -0.7612544449 +0.0001 0.9 -0.6572191333 -0.7615555485 +0.001 0.0000001 -0.6567212027 -0.7506490927 +0.001 0.000001 -0.6567530630 -0.7512322855 +0.001 0.00001 -0.6567057794 -0.7517836020 +0.001 0.0001 -0.6564718807 -0.7520124519 +0.001 0.001 -0.6571585824 -0.7613101420 +0.001 0.9 -0.6573440824 -0.7616108509 diff --git a/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ new file mode 100644 index 0000000..99f299c --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4430460937 -0.4933221414 +0.0000001 0.000001 -0.4430671791 -0.4937223777 +0.0000001 0.00001 -0.4430440848 -0.4942231314 +0.0000001 0.0001 -0.4429211022 -0.4955665312 +0.0000001 0.001 -0.4438284210 -0.5038170431 +0.0000001 0.9 -0.4439167031 -0.5039927581 +0.000001 0.0000001 -0.4430537468 -0.4933241062 +0.000001 0.000001 -0.4430748341 -0.4937243397 +0.000001 0.00001 -0.4430517456 -0.4942250949 +0.000001 0.0001 -0.4429287841 -0.4955685064 +0.000001 0.001 -0.4438361248 -0.5038189349 +0.000001 0.9 -0.4439243666 -0.5039946223 +0.00001 0.0000001 -0.4430733859 -0.4933278324 +0.00001 0.000001 -0.4430944841 -0.4937280622 +0.00001 0.00001 -0.4430714208 -0.4942288301 +0.00001 0.0001 -0.4429485223 -0.4955722828 +0.00001 0.001 -0.4438560001 -0.5038225362 +0.00001 0.9 -0.4439441673 -0.5039982120 +0.0001 0.0000001 -0.4431313983 -0.4933381648 +0.0001 0.000001 -0.4431525188 -0.4937383782 +0.0001 0.00001 -0.4431295153 -0.4942391708 +0.0001 0.0001 -0.4430068242 -0.4955827558 +0.0001 0.001 -0.4439144227 -0.5038322596 +0.0001 0.9 -0.4440023843 -0.5040078328 +0.001 0.0000001 -0.4432339987 -0.4933548177 +0.001 0.000001 -0.4432551079 -0.4937549854 +0.001 0.00001 -0.4432321226 -0.4942558161 +0.001 0.0001 -0.4431096465 -0.4955996301 +0.001 0.001 -0.4440171021 -0.5038477381 +0.001 0.9 -0.4441032357 -0.5040221136 diff --git a/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ new file mode 100644 index 0000000..8757594 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4238876521 -0.4698319643 +0.0000001 0.000001 -0.4239253598 -0.4702665935 +0.0000001 0.00001 -0.4239034606 -0.4707525264 +0.0000001 0.0001 -0.4237889368 -0.4716836499 +0.0000001 0.001 -0.4247686182 -0.4808490732 +0.0000001 0.9 -0.4249119865 -0.4810697721 +0.000001 0.0000001 -0.4238968035 -0.4698345474 +0.000001 0.000001 -0.4239345144 -0.4702691798 +0.000001 0.00001 -0.4239126167 -0.4707551176 +0.000001 0.0001 -0.4237981082 -0.4716862569 +0.000001 0.001 -0.4247778546 -0.4808517618 +0.000001 0.9 -0.4249211877 -0.4810724427 +0.00001 0.0000001 -0.4239210054 -0.4698398099 +0.00001 0.000001 -0.4239587283 -0.4702744425 +0.00001 0.00001 -0.4239368518 -0.4707604020 +0.00001 0.0001 -0.4238223997 -0.4716915632 +0.00001 0.001 -0.4248023579 -0.4808570857 +0.00001 0.9 -0.4249456596 -0.4810777838 +0.0001 0.0000001 -0.4239640182 -0.4698454174 +0.0001 0.000001 -0.4240017755 -0.4702800677 +0.0001 0.00001 -0.4239799257 -0.4707660744 +0.0001 0.0001 -0.4238657155 -0.4716974268 +0.0001 0.001 -0.4248462116 -0.4808633058 +0.0001 0.9 -0.4249891842 -0.4810839314 +0.001 0.0000001 -0.4241187480 -0.4698828562 +0.001 0.000001 -0.4241565284 -0.4703175988 +0.001 0.00001 -0.4241346355 -0.4708036979 +0.001 0.0001 -0.4240204918 -0.4717354266 +0.001 0.001 -0.4250016532 -0.4809034072 +0.001 0.9 -0.4251434470 -0.4811234124 diff --git a/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ new file mode 100644 index 0000000..ebb3954 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3242896775 -0.3700048773 +0.0000001 0.000001 -0.3242911072 -0.3700313780 +0.0000001 0.00001 -0.3243116791 -0.3702386155 +0.0000001 0.0001 -0.3243388431 -0.3704750456 +0.0000001 0.001 -0.3243366490 -0.3733206323 +0.0000001 0.9 -0.3249918254 -0.3739345990 +0.000001 0.0000001 -0.3242899900 -0.3700048905 +0.000001 0.000001 -0.3242914197 -0.3700313910 +0.000001 0.00001 -0.3243119911 -0.3702386286 +0.000001 0.0001 -0.3243391541 -0.3704750576 +0.000001 0.001 -0.3243369577 -0.3733206415 +0.000001 0.9 -0.3249921243 -0.3739346084 +0.00001 0.0000001 -0.3243087008 -0.3700119151 +0.00001 0.000001 -0.3243101321 -0.3700384159 +0.00001 0.00001 -0.3243307176 -0.3702456605 +0.00001 0.0001 -0.3243578766 -0.3704820888 +0.00001 0.001 -0.3243559355 -0.3733278960 +0.00001 0.9 -0.3250112300 -0.3739418968 +0.0001 0.0000001 -0.3243141556 -0.3700128987 +0.0001 0.000001 -0.3243155867 -0.3700393989 +0.0001 0.00001 -0.3243361698 -0.3702466432 +0.0001 0.0001 -0.3243633250 -0.3704830668 +0.0001 0.001 -0.3243612899 -0.3733287637 +0.0001 0.9 -0.3250166559 -0.3739428183 +0.001 0.0000001 -0.3243542960 -0.3700246138 +0.001 0.000001 -0.3243557263 -0.3700511075 +0.001 0.00001 -0.3243762670 -0.3702583330 +0.001 0.0001 -0.3244032979 -0.3704946222 +0.001 0.001 -0.3244020865 -0.3733406060 +0.001 0.9 -0.3250552574 -0.3739542784 diff --git a/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ new file mode 100644 index 0000000..32654e9 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2286495531 -0.2345767362 +0.0000001 0.000001 -0.2286755031 -0.2348906237 +0.0000001 0.00001 -0.2286801265 -0.2352670294 +0.0000001 0.0001 -0.2288158700 -0.2379190348 +0.0000001 0.001 -0.2294038628 -0.2451679029 +0.0000001 0.9 -0.2296536616 -0.2453558522 +0.000001 0.0000001 -0.2286541301 -0.2345770764 +0.000001 0.000001 -0.2286800810 -0.2348909623 +0.000001 0.00001 -0.2286847065 -0.2352673644 +0.000001 0.0001 -0.2288204845 -0.2379194208 +0.000001 0.001 -0.2294085016 -0.2451682580 +0.000001 0.9 -0.2296582261 -0.2453561465 +0.00001 0.0000001 -0.2286564130 -0.2345745033 +0.00001 0.000001 -0.2286823567 -0.2348883803 +0.00001 0.00001 -0.2286869778 -0.2352647811 +0.00001 0.0001 -0.2288227194 -0.2379168376 +0.00001 0.001 -0.2294106506 -0.2451657049 +0.00001 0.9 -0.2296600282 -0.2453532836 +0.0001 0.0000001 -0.2286950376 -0.2345882653 +0.0001 0.000001 -0.2287209992 -0.2349021331 +0.0001 0.00001 -0.2287256396 -0.2352784958 +0.0001 0.0001 -0.2288616306 -0.2379307240 +0.0001 0.001 -0.2294498201 -0.2451789656 +0.0001 0.9 -0.2296995238 -0.2453667754 +0.001 0.0000001 -0.2288391619 -0.2346085838 +0.001 0.000001 -0.2288651607 -0.2349224077 +0.001 0.00001 -0.2288698677 -0.2352986817 +0.001 0.0001 -0.2290067884 -0.2379521355 +0.001 0.001 -0.2295965565 -0.2451998047 +0.001 0.9 -0.2298441556 -0.2453864831 diff --git a/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ new file mode 100644 index 0000000..4175cd4 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1112849433 -0.1133252610 +0.0000001 0.000001 -0.1112906288 -0.1133745697 +0.0000001 0.00001 -0.1112928365 -0.1134206897 +0.0000001 0.0001 -0.1113037216 -0.1139519593 +0.0000001 0.001 -0.1113955383 -0.1172591557 +0.0000001 0.9 -0.1122099683 -0.1179475340 +0.000001 0.0000001 -0.1112863483 -0.1133256024 +0.000001 0.000001 -0.1112920339 -0.1133749112 +0.000001 0.00001 -0.1112942415 -0.1134210311 +0.000001 0.0001 -0.1113051261 -0.1139523029 +0.000001 0.001 -0.1113969601 -0.1172595220 +0.000001 0.9 -0.1122113833 -0.1179478985 +0.00001 0.0000001 -0.1112906510 -0.1133263382 +0.00001 0.000001 -0.1112963373 -0.1133756478 +0.00001 0.00001 -0.1112985448 -0.1134217674 +0.00001 0.0001 -0.1113094302 -0.1139530563 +0.00001 0.001 -0.1114013684 -0.1172603978 +0.00001 0.9 -0.1122157235 -0.1179487521 +0.0001 0.0000001 -0.1112890488 -0.1133261558 +0.0001 0.000001 -0.1112947335 -0.1133754634 +0.0001 0.00001 -0.1112969399 -0.1134215802 +0.0001 0.0001 -0.1113078071 -0.1139528165 +0.0001 0.001 -0.1113995887 -0.1172599929 +0.0001 0.9 -0.1122139677 -0.1179483085 +0.001 0.0000001 -0.1113855537 -0.1133412755 +0.001 0.000001 -0.1113912443 -0.1133906049 +0.001 0.00001 -0.1113934625 -0.1134367370 +0.001 0.0001 -0.1114040793 -0.1139679849 +0.001 0.001 -0.1114959617 -0.1172770474 +0.001 0.9 -0.1123112319 -0.1179653797 diff --git a/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ new file mode 100644 index 0000000..fc0ce81 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1723549937 -0.1667345332 +0.0000001 0.000001 -0.1724232462 -0.1671666047 +0.0000001 0.00001 -0.1724791656 -0.1677096576 +0.0000001 0.0001 -0.1730289523 -0.1705992782 +0.0000001 0.001 -0.1741749692 -0.1783522784 +0.0000001 0.9 -0.1742526841 -0.1784648723 +0.000001 0.0000001 -0.1723590962 -0.1667343514 +0.000001 0.000001 -0.1724273659 -0.1671664248 +0.000001 0.00001 -0.1724833074 -0.1677094792 +0.000001 0.0001 -0.1730330851 -0.1705991101 +0.000001 0.001 -0.1741791182 -0.1783521855 +0.000001 0.9 -0.1742567196 -0.1784647358 +0.00001 0.0000001 -0.1723744185 -0.1667362188 +0.00001 0.000001 -0.1724427982 -0.1671682925 +0.00001 0.00001 -0.1724989007 -0.1677113654 +0.00001 0.0001 -0.1730488084 -0.1706010267 +0.00001 0.001 -0.1741950329 -0.1783541180 +0.00001 0.9 -0.1742726539 -0.1784667118 +0.0001 0.0000001 -0.1724370001 -0.1667425540 +0.0001 0.000001 -0.1725055022 -0.1671746408 +0.0001 0.00001 -0.1725617686 -0.1677177177 +0.0001 0.0001 -0.1731115380 -0.1706073851 +0.0001 0.001 -0.1742584113 -0.1783612760 +0.0001 0.9 -0.1743354158 -0.1784736388 +0.001 0.0000001 -0.1725357363 -0.1667418254 +0.001 0.000001 -0.1726044845 -0.1671739461 +0.001 0.00001 -0.1726610623 -0.1677170660 +0.001 0.0001 -0.1732111160 -0.1706072459 +0.001 0.001 -0.1743588058 -0.1783629070 +0.001 0.9 -0.1744338970 -0.1784742993 diff --git a/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ new file mode 100644 index 0000000..e617dc5 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2049381836 -0.2027925822 +0.0000001 0.000001 -0.2049807782 -0.2032510026 +0.0000001 0.00001 -0.2049306972 -0.2036760095 +0.0000001 0.0001 -0.2053469896 -0.2069172126 +0.0000001 0.001 -0.2063307653 -0.2163839483 +0.0000001 0.9 -0.2063242273 -0.2164005565 +0.000001 0.0000001 -0.2049433452 -0.2027925507 +0.000001 0.000001 -0.2049859524 -0.2032509722 +0.000001 0.00001 -0.2049359167 -0.2036759737 +0.000001 0.0001 -0.2053523037 -0.2069171911 +0.000001 0.001 -0.2063360624 -0.2163839413 +0.000001 0.9 -0.2063294072 -0.2164004963 +0.00001 0.0000001 -0.2049656348 -0.2027961426 +0.00001 0.000001 -0.2050082968 -0.2032545688 +0.00001 0.00001 -0.2049584531 -0.2036795796 +0.00001 0.0001 -0.2053750967 -0.2069207506 +0.00001 0.001 -0.2063589933 -0.2163877889 +0.00001 0.9 -0.2063521701 -0.2164043351 +0.0001 0.0000001 -0.2050481962 -0.2028090565 +0.0001 0.000001 -0.2050909389 -0.2032675263 +0.0001 0.00001 -0.2050413804 -0.2036925363 +0.0001 0.0001 -0.2054588971 -0.2069341260 +0.0001 0.001 -0.2064430546 -0.2164030143 +0.0001 0.9 -0.2064350687 -0.2164188889 +0.001 0.0000001 -0.2052005959 -0.2028191328 +0.001 0.000001 -0.2052431549 -0.2032776013 +0.001 0.00001 -0.2051934247 -0.2037025330 +0.001 0.0001 -0.2056106338 -0.2069449239 +0.001 0.001 -0.2065935189 -0.2164146525 +0.001 0.9 -0.2065817984 -0.2164287880 diff --git a/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ new file mode 100644 index 0000000..602ae15 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1070318310 -0.1057276574 +0.0000001 0.000001 -0.1070464506 -0.1058243322 +0.0000001 0.00001 -0.1070625057 -0.1060377835 +0.0000001 0.0001 -0.1072856116 -0.1072990228 +0.0000001 0.001 -0.1076858806 -0.1115493283 +0.0000001 0.9 -0.1079802082 -0.1118523875 +0.000001 0.0000001 -0.1070316967 -0.1057273547 +0.000001 0.000001 -0.1070463292 -0.1058240301 +0.000001 0.00001 -0.1070624961 -0.1060374802 +0.000001 0.0001 -0.1072856939 -0.1072987342 +0.000001 0.001 -0.1076859978 -0.1115490789 +0.000001 0.9 -0.1079802918 -0.1118521015 +0.00001 0.0000001 -0.1070303541 -0.1057271630 +0.00001 0.000001 -0.1070449784 -0.1058238364 +0.00001 0.00001 -0.1070611306 -0.1060372856 +0.00001 0.0001 -0.1072842592 -0.1072984745 +0.00001 0.001 -0.1076845127 -0.1115488083 +0.00001 0.9 -0.1079788068 -0.1118518292 +0.0001 0.0000001 -0.1070445707 -0.1057300242 +0.0001 0.000001 -0.1070592124 -0.1058266974 +0.0001 0.00001 -0.1070756028 -0.1060401497 +0.0001 0.0001 -0.1072988124 -0.1073012523 +0.0001 0.001 -0.1076992127 -0.1115518663 +0.0001 0.9 -0.1079935933 -0.1118549063 +0.001 0.0000001 -0.1071228014 -0.1057470418 +0.001 0.000001 -0.1071374609 -0.1058437254 +0.001 0.00001 -0.1071542472 -0.1060571430 +0.001 0.0001 -0.1073774932 -0.1073182353 +0.001 0.001 -0.1077778022 -0.1115703513 +0.001 0.9 -0.1080709515 -0.1118730424 diff --git a/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ new file mode 100644 index 0000000..d3288c9 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3131970058 -0.3531854247 +0.0000001 0.000001 -0.3132158947 -0.3533064769 +0.0000001 0.00001 -0.3132564810 -0.3536196638 +0.0000001 0.0001 -0.3133242652 -0.3543848260 +0.0000001 0.001 -0.3138296123 -0.3587101434 +0.0000001 0.9 -0.3142034719 -0.3590979864 +0.000001 0.0000001 -0.3131969487 -0.3531846724 +0.000001 0.000001 -0.3132158545 -0.3533057257 +0.000001 0.00001 -0.3132564558 -0.3536189132 +0.000001 0.0001 -0.3133243267 -0.3543840799 +0.000001 0.001 -0.3138296814 -0.3587094197 +0.000001 0.9 -0.3142035074 -0.3590972544 +0.00001 0.0000001 -0.3132021925 -0.3531846915 +0.00001 0.000001 -0.3132211134 -0.3533057435 +0.00001 0.00001 -0.3132617370 -0.3536189294 +0.00001 0.0001 -0.3133296705 -0.3543840817 +0.00001 0.001 -0.3138352505 -0.3587095165 +0.00001 0.9 -0.3142091006 -0.3590973668 +0.0001 0.0000001 -0.3132179991 -0.3531867170 +0.0001 0.000001 -0.3132369840 -0.3533077706 +0.0001 0.00001 -0.3132776661 -0.3536209753 +0.0001 0.0001 -0.3133459425 -0.3543861481 +0.0001 0.001 -0.3138511983 -0.3587116706 +0.0001 0.9 -0.3142251045 -0.3590995903 +0.001 0.0000001 -0.3133230272 -0.3532232600 +0.001 0.000001 -0.3133421020 -0.3533443183 +0.001 0.00001 -0.3133828294 -0.3536575587 +0.001 0.0001 -0.3134516319 -0.3544228189 +0.001 0.001 -0.3139556140 -0.3587486827 +0.001 0.9 -0.3143292107 -0.3591366309 diff --git a/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ new file mode 100644 index 0000000..5de4a6f --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1813340031 -0.1748825017 +0.0000001 0.000001 -0.1814041699 -0.1754164363 +0.0000001 0.00001 -0.1814354978 -0.1760494227 +0.0000001 0.0001 -0.1821200435 -0.1794728999 +0.0000001 0.001 -0.1834009868 -0.1889991952 +0.0000001 0.9 -0.1835096444 -0.1891159743 +0.000001 0.0000001 -0.1813391357 -0.1748819494 +0.000001 0.000001 -0.1814093476 -0.1754158880 +0.000001 0.00001 -0.1814407536 -0.1760488720 +0.000001 0.0001 -0.1821253520 -0.1794723354 +0.000001 0.001 -0.1834063557 -0.1889987323 +0.000001 0.9 -0.1835149398 -0.1891154785 +0.00001 0.0000001 -0.1813544262 -0.1748825139 +0.00001 0.000001 -0.1814247755 -0.1754164628 +0.00001 0.00001 -0.1814564627 -0.1760494514 +0.00001 0.0001 -0.1821413001 -0.1794729004 +0.00001 0.001 -0.1834225280 -0.1889995938 +0.00001 0.9 -0.1835310338 -0.1891163100 +0.0001 0.0000001 -0.1814231856 -0.1748893192 +0.0001 0.000001 -0.1814937216 -0.1754233269 +0.0001 0.00001 -0.1815257816 -0.1760563679 +0.0001 0.0001 -0.1822103753 -0.1794800931 +0.0001 0.001 -0.1834922410 -0.1890088631 +0.0001 0.9 -0.1835994406 -0.1891250008 +0.001 0.0000001 -0.1815612624 -0.1748819277 +0.001 0.000001 -0.1816320687 -0.1754160269 +0.001 0.00001 -0.1816646048 -0.1760491238 +0.001 0.0001 -0.1823492593 -0.1794733977 +0.001 0.001 -0.1836323810 -0.1890054149 +0.001 0.9 -0.1837364730 -0.1891200659 diff --git a/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ new file mode 100644 index 0000000..75e2ab3 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3894823938 -0.4246358197 +0.0000001 0.000001 -0.3895560834 -0.4252175566 +0.0000001 0.00001 -0.3895788462 -0.4260086623 +0.0000001 0.0001 -0.3902600433 -0.4292156120 +0.0000001 0.001 -0.3914049581 -0.4387829584 +0.0000001 0.9 -0.3915050305 -0.4389054652 +0.000001 0.0000001 -0.3894888456 -0.4246359617 +0.000001 0.000001 -0.3895625780 -0.4252177038 +0.000001 0.00001 -0.3895854080 -0.4260088190 +0.000001 0.0001 -0.3902666711 -0.4292157732 +0.000001 0.001 -0.3914115858 -0.4387831933 +0.000001 0.9 -0.3915115788 -0.4389056820 +0.00001 0.0000001 -0.3895151322 -0.4246386412 +0.00001 0.000001 -0.3895888646 -0.4252203970 +0.00001 0.00001 -0.3896116929 -0.4260115457 +0.00001 0.0001 -0.3902928871 -0.4292184860 +0.00001 0.001 -0.3914377850 -0.4387861527 +0.00001 0.9 -0.3915376265 -0.4389086308 +0.0001 0.0000001 -0.3895841951 -0.4246471354 +0.0001 0.000001 -0.3896580057 -0.4252289520 +0.0001 0.00001 -0.3896808383 -0.4260201665 +0.0001 0.0001 -0.3903617751 -0.4292274863 +0.0001 0.001 -0.3915066112 -0.4387965546 +0.0001 0.9 -0.3916051474 -0.4389186294 +0.001 0.0000001 -0.3897037803 -0.4246548810 +0.001 0.000001 -0.3897775811 -0.4252368291 +0.001 0.00001 -0.3898002755 -0.4260282433 +0.001 0.0001 -0.3904805285 -0.4292360844 +0.001 0.001 -0.3916236266 -0.4388077639 +0.001 0.9 -0.3917192567 -0.4389290695 diff --git a/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ new file mode 100644 index 0000000..ee7b75a --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1528377100 -0.1447106129 +0.0000001 0.000001 -0.1528991413 -0.1450186474 +0.0000001 0.00001 -0.1529626443 -0.1455202127 +0.0000001 0.0001 -0.1533168863 -0.1473375169 +0.0000001 0.001 -0.1546126426 -0.1547060427 +0.0000001 0.9 -0.1545945332 -0.1547579540 +0.000001 0.0000001 -0.1528406985 -0.1447106466 +0.000001 0.000001 -0.1529021463 -0.1450186832 +0.000001 0.00001 -0.1529656717 -0.1455202522 +0.000001 0.0001 -0.1533199485 -0.1473375559 +0.000001 0.001 -0.1546157272 -0.1547061551 +0.000001 0.9 -0.1545975590 -0.1547580575 +0.00001 0.0000001 -0.1528593956 -0.1447142121 +0.00001 0.000001 -0.1529208534 -0.1450222464 +0.00001 0.00001 -0.1529844088 -0.1455238299 +0.00001 0.0001 -0.1533386788 -0.1473410850 +0.00001 0.001 -0.1546346009 -0.1547096787 +0.00001 0.9 -0.1546165628 -0.1547616946 +0.0001 0.0000001 -0.1529315522 -0.1447235906 +0.0001 0.000001 -0.1529931232 -0.1450316250 +0.0001 0.00001 -0.1530568593 -0.1455332544 +0.0001 0.0001 -0.1534114920 -0.1473503249 +0.0001 0.001 -0.1547089274 -0.1547194788 +0.0001 0.9 -0.1546912273 -0.1547718770 +0.001 0.0000001 -0.1530134215 -0.1447294043 +0.001 0.000001 -0.1530749554 -0.1450374570 +0.001 0.00001 -0.1531385636 -0.1455390838 +0.001 0.0001 -0.1534929601 -0.1473563252 +0.001 0.001 -0.1547898734 -0.1547269936 +0.001 0.9 -0.1547704008 -0.1547786903 diff --git a/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ new file mode 100644 index 0000000..c79391f --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1670150363 -0.1613538496 +0.0000001 0.000001 -0.1670671776 -0.1616861981 +0.0000001 0.00001 -0.1670796973 -0.1621026473 +0.0000001 0.0001 -0.1673911583 -0.1640706628 +0.0000001 0.001 -0.1686546851 -0.1718752035 +0.0000001 0.9 -0.1687628315 -0.1720509394 +0.000001 0.0000001 -0.1670192933 -0.1613538259 +0.000001 0.000001 -0.1670714480 -0.1616861768 +0.000001 0.00001 -0.1670839864 -0.1621026277 +0.000001 0.0001 -0.1673954823 -0.1640706655 +0.000001 0.001 -0.1686590419 -0.1718753409 +0.000001 0.9 -0.1687671202 -0.1720510408 +0.00001 0.0000001 -0.1670390495 -0.1613565349 +0.00001 0.000001 -0.1670912280 -0.1616888864 +0.00001 0.00001 -0.1671038198 -0.1621053632 +0.00001 0.0001 -0.1674154469 -0.1640734512 +0.00001 0.001 -0.1686792461 -0.1718782523 +0.00001 0.9 -0.1687873653 -0.1720540116 +0.0001 0.0000001 -0.1671017055 -0.1613653055 +0.0001 0.000001 -0.1671540201 -0.1616976739 +0.0001 0.00001 -0.1671668337 -0.1621141769 +0.0001 0.0001 -0.1674786989 -0.1640823052 +0.0001 0.001 -0.1687434446 -0.1718884116 +0.0001 0.9 -0.1688513535 -0.1720639996 +0.001 0.0000001 -0.1672153800 -0.1613670008 +0.001 0.000001 -0.1672678415 -0.1616994212 +0.001 0.00001 -0.1672808320 -0.1621159646 +0.001 0.0001 -0.1675933278 -0.1640845895 +0.001 0.001 -0.1688594585 -0.1718940780 +0.001 0.9 -0.1689658301 -0.1720689008 diff --git a/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ new file mode 100644 index 0000000..b2e3154 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3303064579 -0.3767082512 +0.0000001 0.000001 -0.3303139255 -0.3767824872 +0.0000001 0.00001 -0.3303274499 -0.3770267534 +0.0000001 0.0001 -0.3304806634 -0.3779964925 +0.0000001 0.001 -0.3304022967 -0.3804865801 +0.0000001 0.9 -0.3309225100 -0.3810473434 +0.000001 0.0000001 -0.3303066697 -0.3767081474 +0.000001 0.000001 -0.3303141425 -0.3767823834 +0.000001 0.00001 -0.3303276723 -0.3770266486 +0.000001 0.0001 -0.3304809353 -0.3779963870 +0.000001 0.001 -0.3304026153 -0.3804864823 +0.000001 0.9 -0.3309228206 -0.3810472383 +0.00001 0.0000001 -0.3303231784 -0.3767129858 +0.00001 0.000001 -0.3303306596 -0.3767872190 +0.00001 0.00001 -0.3303442120 -0.3770314941 +0.00001 0.0001 -0.3304975639 -0.3780012012 +0.00001 0.001 -0.3304194258 -0.3804914091 +0.00001 0.9 -0.3309397745 -0.3810522216 +0.0001 0.0000001 -0.3303372724 -0.3767155947 +0.0001 0.000001 -0.3303447671 -0.3767898286 +0.0001 0.00001 -0.3303583206 -0.3770341132 +0.0001 0.0001 -0.3305118524 -0.3780038565 +0.0001 0.001 -0.3304335596 -0.3804940743 +0.0001 0.9 -0.3309537243 -0.3810548664 +0.001 0.0000001 -0.3304015672 -0.3767445860 +0.001 0.000001 -0.3304090781 -0.3768188158 +0.001 0.00001 -0.3304226222 -0.3770631046 +0.001 0.0001 -0.3305764022 -0.3780329131 +0.001 0.001 -0.3304979289 -0.3805231282 +0.001 0.9 -0.3310177508 -0.3810838502 diff --git a/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ new file mode 100644 index 0000000..392c93e --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1202792682 -0.1235663502 +0.0000001 0.000001 -0.1202848645 -0.1236232531 +0.0000001 0.00001 -0.1202726455 -0.1237125205 +0.0000001 0.0001 -0.1203892643 -0.1246965172 +0.0000001 0.001 -0.1205935238 -0.1291485765 +0.0000001 0.9 -0.1210504571 -0.1295556629 +0.000001 0.0000001 -0.1202792286 -0.1235665059 +0.000001 0.000001 -0.1202848250 -0.1236234089 +0.000001 0.00001 -0.1202726302 -0.1237126770 +0.000001 0.0001 -0.1203892443 -0.1246966718 +0.000001 0.001 -0.1205935036 -0.1291487363 +0.000001 0.9 -0.1210504427 -0.1295558229 +0.00001 0.0000001 -0.1202799332 -0.1235651716 +0.00001 0.000001 -0.1202855313 -0.1236220732 +0.00001 0.00001 -0.1202733605 -0.1237113436 +0.00001 0.0001 -0.1203899723 -0.1246953321 +0.00001 0.001 -0.1205943697 -0.1291473207 +0.00001 0.9 -0.1210512766 -0.1295543534 +0.0001 0.0000001 -0.1202867220 -0.1235677007 +0.0001 0.000001 -0.1202923169 -0.1236246012 +0.0001 0.00001 -0.1202802046 -0.1237138698 +0.0001 0.0001 -0.1203967812 -0.1246978106 +0.0001 0.001 -0.1206012139 -0.1291498784 +0.0001 0.9 -0.1210581812 -0.1295568627 +0.001 0.0000001 -0.1203549531 -0.1235753677 +0.001 0.000001 -0.1203605305 -0.1236322646 +0.001 0.00001 -0.1203485872 -0.1237215136 +0.001 0.0001 -0.1204650696 -0.1247057230 +0.001 0.001 -0.1206695329 -0.1291581544 +0.001 0.9 -0.1211248421 -0.1295642036 diff --git a/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ new file mode 100644 index 0000000..7ccc1d0 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4305779987 -0.4766314723 +0.0000001 0.000001 -0.4306070048 -0.4771020976 +0.0000001 0.00001 -0.4305665175 -0.4776172538 +0.0000001 0.0001 -0.4306241976 -0.4794333210 +0.0000001 0.001 -0.4314675639 -0.4884202544 +0.0000001 0.9 -0.4315851327 -0.4885751889 +0.000001 0.0000001 -0.4305867808 -0.4766339029 +0.000001 0.000001 -0.4306157976 -0.4771045297 +0.000001 0.00001 -0.4305753389 -0.4776196846 +0.000001 0.0001 -0.4306330787 -0.4794357481 +0.000001 0.001 -0.4314764728 -0.4884227096 +0.000001 0.9 -0.4315939456 -0.4885775963 +0.00001 0.0000001 -0.4306133704 -0.4766399632 +0.00001 0.000001 -0.4306424109 -0.4771105914 +0.00001 0.00001 -0.4306020035 -0.4776257568 +0.00001 0.0001 -0.4306598407 -0.4794418156 +0.00001 0.001 -0.4315034555 -0.4884287615 +0.00001 0.9 -0.4316208516 -0.4885836679 +0.0001 0.0000001 -0.4306725087 -0.4766524387 +0.0001 0.000001 -0.4307016308 -0.4771230894 +0.0001 0.00001 -0.4306614536 -0.4776382576 +0.0001 0.0001 -0.4307197083 -0.4794542511 +0.0001 0.001 -0.4315634420 -0.4884418158 +0.0001 0.9 -0.4316801926 -0.4885963311 +0.001 0.0000001 -0.4307909770 -0.4766813521 +0.001 0.000001 -0.4308200308 -0.4771520436 +0.001 0.00001 -0.4307797677 -0.4776672214 +0.001 0.0001 -0.4308378419 -0.4794836211 +0.001 0.001 -0.4316812758 -0.4884717660 +0.001 0.9 -0.4317954398 -0.4886252103 diff --git a/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ new file mode 100644 index 0000000..84c0339 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 +0.0000001 0.000001 +0.0000001 0.00001 +0.0000001 0.0001 +0.0000001 0.001 +0.0000001 0.9 +0.000001 0.0000001 +0.000001 0.000001 +0.000001 0.00001 +0.000001 0.0001 +0.000001 0.001 +0.000001 0.9 +0.00001 0.0000001 +0.00001 0.000001 +0.00001 0.00001 +0.00001 0.0001 +0.00001 0.001 +0.00001 0.9 +0.0001 0.0000001 +0.0001 0.000001 +0.0001 0.00001 +0.0001 0.0001 +0.0001 0.001 +0.0001 0.9 +0.001 0.0000001 +0.001 0.000001 +0.001 0.00001 +0.001 0.0001 +0.001 0.001 +0.001 0.9 diff --git a/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ new file mode 100644 index 0000000..98604da --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0764745824 -0.0643743792 +0.0000001 0.000001 -0.0762278919 -0.0643419540 +0.0000001 0.00001 -0.0758255371 -0.0643268923 +0.0000001 0.0001 -0.0743792008 -0.0648282268 +0.0000001 0.001 -0.0743792008 -0.0648282268 +0.0000001 0.9 -0.0747246940 -0.0649313655 +0.000001 0.0000001 -0.0764777818 -0.0643766086 +0.000001 0.000001 -0.0762310999 -0.0643441835 +0.000001 0.00001 -0.0758287542 -0.0643291197 +0.000001 0.0001 -0.0743824635 -0.0648304521 +0.000001 0.001 -0.0743824635 -0.0648304521 +0.000001 0.9 -0.0747279383 -0.0649335899 +0.00001 0.0000001 -0.0764822638 -0.0643797509 +0.00001 0.000001 -0.0762356206 -0.0643473312 +0.00001 0.00001 -0.0758333339 -0.0643322696 +0.00001 0.0001 -0.0743872925 -0.0648336116 +0.00001 0.001 -0.0743872925 -0.0648336116 +0.00001 0.9 -0.0747327446 -0.0649367486 +0.0001 0.0000001 -0.0764020296 -0.0643681897 +0.0001 0.000001 -0.0761598593 -0.0643383240 +0.0001 0.00001 -0.0757669524 -0.0643266361 +0.0001 0.0001 -0.0743791734 -0.0648355471 +0.0001 0.001 -0.0743791734 -0.0648355471 +0.0001 0.9 -0.0747334014 -0.0649389316 +0.001 0.0000001 -0.0764020296 -0.0643681897 +0.001 0.000001 -0.0761598593 -0.0643383240 +0.001 0.00001 -0.0757669524 -0.0643266361 +0.001 0.0001 -0.0743791734 -0.0648355471 +0.001 0.001 -0.0743791734 -0.0648355471 +0.001 0.9 -0.0747334014 -0.0649389316 diff --git a/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ new file mode 100644 index 0000000..d036da7 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1596956970 -0.1563714857 +0.0000001 0.000001 -0.1595930364 -0.1564324572 +0.0000001 0.00001 -0.1591984708 -0.1565665873 +0.0000001 0.0001 -0.1591523111 -0.1570213049 +0.0000001 0.001 -0.1592076624 -0.1610996794 +0.0000001 0.9 -0.1596824019 -0.1615822320 +0.000001 0.0000001 -0.1596961369 -0.1563723345 +0.000001 0.000001 -0.1595936084 -0.1564333239 +0.000001 0.00001 -0.1591998012 -0.1565674975 +0.000001 0.0001 -0.1591540144 -0.1570222250 +0.000001 0.001 -0.1592093840 -0.1611006171 +0.000001 0.9 -0.1596841766 -0.1615831782 +0.00001 0.0000001 -0.1597009982 -0.1563740669 +0.00001 0.000001 -0.1595983396 -0.1564350527 +0.00001 0.00001 -0.1592040371 -0.1565692398 +0.00001 0.0001 -0.1591583201 -0.1570239220 +0.00001 0.001 -0.1592139443 -0.1611022298 +0.00001 0.9 -0.1596889064 -0.1615849731 +0.0001 0.0000001 -0.1597105620 -0.1563786735 +0.0001 0.000001 -0.1596083691 -0.1564397184 +0.0001 0.00001 -0.1592163716 -0.1565740411 +0.0001 0.0001 -0.1591718181 -0.1570287136 +0.0001 0.001 -0.1592276789 -0.1611070387 +0.0001 0.9 -0.1597028513 -0.1615898602 +0.001 0.0000001 -0.1597109404 -0.1563734916 +0.001 0.000001 -0.1596121257 -0.1564347874 +0.001 0.00001 -0.1592331014 -0.1565693741 +0.001 0.0001 -0.1591910812 -0.1570243663 +0.001 0.001 -0.1592456489 -0.1611037374 +0.001 0.9 -0.1597199474 -0.1615846347 diff --git a/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ new file mode 100644 index 0000000..1878474 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0424101107 -0.0351172875 +0.0000001 0.000001 -0.0423902016 -0.0351191069 +0.0000001 0.00001 -0.0420096320 -0.0351101384 +0.0000001 0.0001 -0.0418952332 -0.0352164598 +0.0000001 0.001 -0.0415913356 -0.0357548458 +0.0000001 0.9 -0.0417617768 -0.0359541969 +0.000001 0.0000001 -0.0424103601 -0.0351174807 +0.000001 0.000001 -0.0423904550 -0.0351193002 +0.000001 0.00001 -0.0420098815 -0.0351103311 +0.000001 0.0001 -0.0418954828 -0.0352166523 +0.000001 0.001 -0.0415916061 -0.0357550392 +0.000001 0.9 -0.0417620861 -0.0359543911 +0.00001 0.0000001 -0.0424118431 -0.0351187109 +0.00001 0.000001 -0.0423919443 -0.0351205308 +0.00001 0.00001 -0.0420116257 -0.0351116010 +0.00001 0.0001 -0.0418972848 -0.0352179314 +0.00001 0.001 -0.0415936434 -0.0357563282 +0.00001 0.9 -0.0417642862 -0.0359556821 +0.0001 0.0000001 -0.0424122757 -0.0351188168 +0.0001 0.000001 -0.0423923804 -0.0351206367 +0.0001 0.00001 -0.0420121621 -0.0351117190 +0.0001 0.0001 -0.0418978815 -0.0352180550 +0.0001 0.001 -0.0415943914 -0.0357564787 +0.0001 0.9 -0.0417651205 -0.0359558272 +0.001 0.0000001 -0.0424169995 -0.0351189463 +0.001 0.000001 -0.0423970879 -0.0351207651 +0.001 0.00001 -0.0420164816 -0.0351118354 +0.001 0.0001 -0.0419023811 -0.0352181508 +0.001 0.001 -0.0415983062 -0.0357560645 +0.001 0.9 -0.0417715517 -0.0359556253 diff --git a/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ new file mode 100644 index 0000000..127129b --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0439050762 -0.0333343802 +0.0000001 0.000001 -0.0439050762 -0.0333343802 +0.0000001 0.00001 -0.0411029804 -0.0325575121 +0.0000001 0.0001 +0.0000001 0.001 +0.0000001 0.9 +0.000001 0.0000001 -0.0439050762 -0.0333343802 +0.000001 0.000001 -0.0439050762 -0.0333343802 +0.000001 0.00001 -0.0411029804 -0.0325575121 +0.000001 0.0001 +0.000001 0.001 +0.000001 0.9 +0.00001 0.0000001 -0.0439050441 -0.0333350670 +0.00001 0.000001 -0.0439050441 -0.0333350670 +0.00001 0.00001 -0.0411034344 -0.0325579903 +0.00001 0.0001 +0.00001 0.001 +0.00001 0.9 +0.0001 0.0000001 +0.0001 0.000001 +0.0001 0.00001 +0.0001 0.0001 +0.0001 0.001 +0.0001 0.9 +0.001 0.0000001 +0.001 0.000001 +0.001 0.00001 +0.001 0.0001 +0.001 0.001 +0.001 0.9 diff --git a/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ new file mode 100644 index 0000000..e191dfc --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1804173859 -0.1726261669 +0.0000001 0.000001 -0.1804925088 -0.1732332643 +0.0000001 0.00001 -0.1804839586 -0.1738548976 +0.0000001 0.0001 -0.1813626096 -0.1780148094 +0.0000001 0.001 -0.1825165177 -0.1876248245 +0.0000001 0.9 -0.1824536635 -0.1875432854 +0.000001 0.0000001 -0.1804219304 -0.1726257386 +0.000001 0.000001 -0.1804971250 -0.1732328410 +0.000001 0.00001 -0.1804887026 -0.1738544799 +0.000001 0.0001 -0.1813674306 -0.1780143552 +0.000001 0.001 -0.1825213990 -0.1876244794 +0.000001 0.9 -0.1824585141 -0.1875429335 +0.00001 0.0000001 -0.1804439298 -0.1726286075 +0.00001 0.000001 -0.1805193848 -0.1732357319 +0.00001 0.00001 -0.1805114237 -0.1738574004 +0.00001 0.0001 -0.1813903690 -0.1780172862 +0.00001 0.001 -0.1825443909 -0.1876279349 +0.00001 0.9 -0.1824813114 -0.1875463818 +0.0001 0.0000001 -0.1805435207 -0.1726374396 +0.0001 0.000001 -0.1806193935 -0.1732446971 +0.0001 0.00001 -0.1806120078 -0.1738664397 +0.0001 0.0001 -0.1814914860 -0.1780273224 +0.0001 0.001 -0.1826461240 -0.1876418769 +0.0001 0.9 -0.1825806919 -0.1875593062 +0.001 0.0000001 -0.1806543256 -0.1726287827 +0.001 0.000001 -0.1807303967 -0.1732361272 +0.001 0.00001 -0.1807231927 -0.1738578999 +0.001 0.0001 -0.1816034033 -0.1780198050 +0.001 0.001 -0.1827582826 -0.1876367260 +0.001 0.9 -0.1826898049 -0.1875528627 diff --git a/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ new file mode 100644 index 0000000..2adbe18 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1628065755 -0.1571523543 +0.0000001 0.000001 -0.1628672252 -0.1574547136 +0.0000001 0.00001 -0.1629265177 -0.1579154527 +0.0000001 0.0001 -0.1632595461 -0.1597440634 +0.0000001 0.001 -0.1647002307 -0.1680547230 +0.0000001 0.9 -0.1643659515 -0.1678234889 +0.000001 0.0000001 -0.1628105074 -0.1571524925 +0.000001 0.000001 -0.1628711568 -0.1574548524 +0.000001 0.00001 -0.1629304443 -0.1579155893 +0.000001 0.0001 -0.1632634652 -0.1597441810 +0.000001 0.001 -0.1647041605 -0.1680549024 +0.000001 0.9 -0.1643698328 -0.1678236584 +0.00001 0.0000001 -0.1628410176 -0.1571587966 +0.00001 0.000001 -0.1629016663 -0.1574611509 +0.00001 0.00001 -0.1629609582 -0.1579218930 +0.00001 0.0001 -0.1632939498 -0.1597503650 +0.00001 0.001 -0.1647349441 -0.1680612131 +0.00001 0.9 -0.1644007595 -0.1678301428 +0.0001 0.0000001 -0.1629258940 -0.1571752999 +0.0001 0.000001 -0.1629865793 -0.1574776317 +0.0001 0.00001 -0.1630459307 -0.1579383744 +0.0001 0.0001 -0.1633792024 -0.1597666740 +0.0001 0.001 -0.1648215010 -0.1680776559 +0.0001 0.9 -0.1644879402 -0.1678472582 +0.001 0.0000001 -0.1630055242 -0.1571833655 +0.001 0.000001 -0.1630661665 -0.1574857043 +0.001 0.00001 -0.1631254262 -0.1579464515 +0.001 0.0001 -0.1634584104 -0.1597745302 +0.001 0.001 -0.1649007242 -0.1680868776 +0.001 0.9 -0.1645660682 -0.1678561055 diff --git a/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ new file mode 100644 index 0000000..64c2021 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0865601127 -0.0812352134 +0.0000001 0.000001 -0.0865783235 -0.0813279243 +0.0000001 0.00001 -0.0866119501 -0.0815405772 +0.0000001 0.0001 -0.0868017931 -0.0825215947 +0.0000001 0.001 -0.0875902343 -0.0870571473 +0.0000001 0.9 -0.0878843416 -0.0873393633 +0.000001 0.0000001 -0.0865598643 -0.0812349459 +0.000001 0.000001 -0.0865780970 -0.0813276579 +0.000001 0.00001 -0.0866117698 -0.0815403125 +0.000001 0.0001 -0.0868017306 -0.0825213387 +0.000001 0.001 -0.0875901983 -0.0870569500 +0.000001 0.9 -0.0878842579 -0.0873391415 +0.00001 0.0000001 -0.0865593677 -0.0812341716 +0.00001 0.000001 -0.0865775742 -0.0813268830 +0.00001 0.00001 -0.0866111981 -0.0815395368 +0.00001 0.0001 -0.0868010159 -0.0825205378 +0.00001 0.001 -0.0875894298 -0.0870561419 +0.00001 0.9 -0.0878834669 -0.0873383123 +0.0001 0.0000001 -0.0865725584 -0.0812357227 +0.0001 0.000001 -0.0865908295 -0.0813284371 +0.0001 0.00001 -0.0866246015 -0.0815410994 +0.0001 0.0001 -0.0868147058 -0.0825220676 +0.0001 0.001 -0.0876034208 -0.0870579995 +0.0001 0.9 -0.0878974247 -0.0873401678 +0.001 0.0000001 -0.0867051730 -0.0812535089 +0.001 0.000001 -0.0867235928 -0.0813462535 +0.001 0.00001 -0.0867576512 -0.0815589913 +0.001 0.0001 -0.0869485526 -0.0825401975 +0.001 0.001 -0.0877389317 -0.0870786033 +0.001 0.9 -0.0880330007 -0.0873610848 diff --git a/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ new file mode 100644 index 0000000..4d6a954 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0937098156 -0.0889850556 +0.0000001 0.000001 -0.0937371458 -0.0891278942 +0.0000001 0.00001 -0.0937519486 -0.0893834474 +0.0000001 0.0001 -0.0941240274 -0.0910889890 +0.0000001 0.001 -0.0948811031 -0.0957489830 +0.0000001 0.9 -0.0950136899 -0.0958698057 +0.000001 0.0000001 -0.0937098694 -0.0889846180 +0.000001 0.000001 -0.0937372366 -0.0891274586 +0.000001 0.00001 -0.0937521851 -0.0893830134 +0.000001 0.0001 -0.0941244986 -0.0910885754 +0.000001 0.001 -0.0948816291 -0.0957486829 +0.000001 0.9 -0.0950141443 -0.0958694584 +0.00001 0.0000001 -0.0937065527 -0.0889846327 +0.00001 0.000001 -0.0937338816 -0.0891274667 +0.00001 0.00001 -0.0937487254 -0.0893830147 +0.00001 0.0001 -0.0941208372 -0.0910885060 +0.00001 0.001 -0.0948777187 -0.0957483521 +0.00001 0.9 -0.0950103475 -0.0958692079 +0.0001 0.0000001 -0.0937336860 -0.0889906356 +0.0001 0.000001 -0.0937610720 -0.0891334743 +0.0001 0.00001 -0.0937762061 -0.0893890353 +0.0001 0.0001 -0.0941485179 -0.0910945200 +0.0001 0.001 -0.0949054220 -0.0957547498 +0.0001 0.9 -0.0950379633 -0.0958756290 +0.001 0.0000001 -0.0938202132 -0.0890046863 +0.001 0.000001 -0.0938477406 -0.0891475294 +0.001 0.00001 -0.0938634857 -0.0894030937 +0.001 0.0001 -0.0942366106 -0.0911085103 +0.001 0.001 -0.0949942628 -0.0957692929 +0.001 0.9 -0.0951265162 -0.0958905080 diff --git a/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ new file mode 100644 index 0000000..29f5a98 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0781187645 -0.0719179613 +0.0000001 0.000001 -0.0781305286 -0.0719621083 +0.0000001 0.00001 -0.0781592362 -0.0720997631 +0.0000001 0.0001 -0.0782631034 -0.0725724515 +0.0000001 0.001 -0.0789250865 -0.0763983945 +0.0000001 0.9 -0.0794958513 -0.0769357278 +0.000001 0.0000001 -0.0781187717 -0.0719179777 +0.000001 0.000001 -0.0781305395 -0.0719621249 +0.000001 0.00001 -0.0781592540 -0.0720997804 +0.000001 0.0001 -0.0782631587 -0.0725724711 +0.000001 0.001 -0.0789251677 -0.0763984187 +0.000001 0.9 -0.0794959247 -0.0769357551 +0.00001 0.0000001 -0.0781189472 -0.0719173787 +0.00001 0.000001 -0.0781307213 -0.0719615261 +0.00001 0.00001 -0.0781594513 -0.0720991837 +0.00001 0.0001 -0.0782634486 -0.0725718927 +0.00001 0.001 -0.0789255512 -0.0763978951 +0.00001 0.9 -0.0794962400 -0.0769352024 +0.0001 0.0000001 -0.0781363584 -0.0719204908 +0.0001 0.000001 -0.0781481335 -0.0719646416 +0.0001 0.00001 -0.0781768829 -0.0721023267 +0.0001 0.0001 -0.0782809714 -0.0725752007 +0.0001 0.001 -0.0789430471 -0.0764014590 +0.0001 0.9 -0.0795131615 -0.0769387486 +0.001 0.0000001 -0.0781915988 -0.0719195451 +0.001 0.000001 -0.0782034194 -0.0719637100 +0.001 0.00001 -0.0782321861 -0.0721014095 +0.001 0.0001 -0.0783365646 -0.0725744135 +0.001 0.001 -0.0789989515 -0.0764016763 +0.001 0.9 -0.0795705911 -0.0769393155 diff --git a/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ new file mode 100644 index 0000000..5250f75 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1767496843 -0.1727307882 +0.0000001 0.000001 -0.1768005532 -0.1730659127 +0.0000001 0.00001 -0.1768302127 -0.1735053731 +0.0000001 0.0001 -0.1769461670 -0.1751117281 +0.0000001 0.001 -0.1782437650 -0.1836572539 +0.0000001 0.9 -0.1782325199 -0.1837235016 +0.000001 0.0000001 -0.1767536695 -0.1727310333 +0.000001 0.000001 -0.1768045380 -0.1730661604 +0.000001 0.00001 -0.1768341949 -0.1735056226 +0.000001 0.0001 -0.1769501470 -0.1751119915 +0.000001 0.001 -0.1782477750 -0.1836576328 +0.000001 0.9 -0.1782364673 -0.1837238499 +0.00001 0.0000001 -0.1767743879 -0.1727344249 +0.00001 0.000001 -0.1768252608 -0.1730695569 +0.00001 0.00001 -0.1768549261 -0.1735090316 +0.00001 0.0001 -0.1769709323 -0.1751154505 +0.00001 0.001 -0.1782687708 -0.1836612924 +0.00001 0.9 -0.1782573930 -0.1837275499 +0.0001 0.0000001 -0.1768352526 -0.1727444807 +0.0001 0.000001 -0.1768861497 -0.1730796337 +0.0001 0.00001 -0.1769158497 -0.1735191512 +0.0001 0.0001 -0.1770320467 -0.1751258184 +0.0001 0.001 -0.1783308010 -0.1836725122 +0.0001 0.9 -0.1783193821 -0.1837389257 +0.001 0.0000001 -0.1769351321 -0.1727536913 +0.001 0.000001 -0.1769860337 -0.1730889011 +0.001 0.00001 -0.1770157132 -0.1735284827 +0.001 0.0001 -0.1771319831 -0.1751356158 +0.001 0.001 -0.1784315748 -0.1836846101 +0.001 0.9 -0.1784191368 -0.1837506067 diff --git a/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ new file mode 100644 index 0000000..dd4c6ab --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0685850671 -0.0612289812 +0.0000001 0.000001 -0.0685881091 -0.0612442448 +0.0000001 0.00001 -0.0686165210 -0.0612946856 +0.0000001 0.0001 -0.0686263810 -0.0613690156 +0.0000001 0.001 -0.0688319089 -0.0634730216 +0.0000001 0.9 -0.0699521872 -0.0643840443 +0.000001 0.0000001 -0.0685842413 -0.0612287295 +0.000001 0.000001 -0.0685872831 -0.0612439930 +0.000001 0.00001 -0.0686156950 -0.0612944341 +0.000001 0.0001 -0.0686255521 -0.0613687622 +0.000001 0.001 -0.0688310587 -0.0634727580 +0.000001 0.9 -0.0699513195 -0.0643837823 +0.00001 0.0000001 -0.0685872415 -0.0612294728 +0.00001 0.000001 -0.0685902838 -0.0612447366 +0.00001 0.00001 -0.0686186962 -0.0612951763 +0.00001 0.0001 -0.0686285573 -0.0613695092 +0.00001 0.001 -0.0688340889 -0.0634735201 +0.00001 0.9 -0.0699544457 -0.0643845579 +0.0001 0.0000001 -0.0685851923 -0.0612287846 +0.0001 0.000001 -0.0685882340 -0.0612440483 +0.0001 0.00001 -0.0686166464 -0.0612944888 +0.0001 0.0001 -0.0686265012 -0.0613688160 +0.0001 0.001 -0.0688319949 -0.0634728142 +0.0001 0.9 -0.0699522971 -0.0643838562 +0.001 0.0000001 -0.0685866481 -0.0612265902 +0.001 0.000001 -0.0685896877 -0.0612418560 +0.001 0.00001 -0.0686181044 -0.0612922829 +0.001 0.0001 -0.0686278992 -0.0613666215 +0.001 0.001 -0.0688327544 -0.0634704391 +0.001 0.9 -0.0699537359 -0.0643816041 diff --git a/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ new file mode 100644 index 0000000..c8fdc8a --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4993924454 -0.5286040462 +0.0000001 0.000001 -0.4988456507 -0.5284764317 +0.0000001 0.00001 -0.4951191525 -0.5280075069 +0.0000001 0.0001 -0.4950762807 -0.5280996270 +0.0000001 0.001 -0.4951343135 -0.5284624265 +0.0000001 0.9 -0.4953961778 -0.5285457639 +0.000001 0.0000001 -0.4993937175 -0.5286063798 +0.000001 0.000001 -0.4988470622 -0.5284788155 +0.000001 0.00001 -0.4951213913 -0.5280099896 +0.000001 0.0001 -0.4950785368 -0.5281021087 +0.000001 0.001 -0.4951366028 -0.5284649028 +0.000001 0.9 -0.4953984331 -0.5285482409 +0.00001 0.0000001 -0.4994277098 -0.5286343482 +0.00001 0.000001 -0.4988815223 -0.5285069833 +0.00001 0.00001 -0.4951593516 -0.5280388444 +0.00001 0.0001 -0.4951166261 -0.5281309631 +0.00001 0.001 -0.4951748673 -0.5284937292 +0.00001 0.9 -0.4954366489 -0.5285770582 +0.0001 0.0000001 -0.4994642633 -0.5286627095 +0.0001 0.000001 -0.4989184308 -0.5285355187 +0.0001 0.00001 -0.4951992862 -0.5280681150 +0.0001 0.0001 -0.4951566538 -0.5281602331 +0.0001 0.001 -0.4952150672 -0.5285229924 +0.0001 0.9 -0.4954767681 -0.5286063009 +0.001 0.0000001 -0.4993942855 -0.5286388562 +0.001 0.000001 -0.4988500881 -0.5285149096 +0.001 0.00001 -0.4951797469 -0.5280681343 +0.001 0.0001 -0.4951402548 -0.5281602450 +0.001 0.001 -0.4951987073 -0.5285219489 +0.001 0.9 -0.4954641514 -0.5286054923 diff --git a/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ new file mode 100644 index 0000000..893e581 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.5826776222 -0.6445015124 +0.0000001 0.000001 -0.5826325119 -0.6445524356 +0.0000001 0.00001 -0.5823492304 -0.6448307608 +0.0000001 0.0001 -0.5821737926 -0.6450497192 +0.0000001 0.001 -0.5820648449 -0.6478396844 +0.0000001 0.9 -0.5824798758 -0.6483488067 +0.000001 0.0000001 -0.5826821446 -0.6445062671 +0.000001 0.000001 -0.5826370988 -0.6445571996 +0.000001 0.00001 -0.5823549305 -0.6448355757 +0.000001 0.0001 -0.5821801759 -0.6450545493 +0.000001 0.001 -0.5820712576 -0.6478445272 +0.000001 0.9 -0.5824863532 -0.6483536531 +0.00001 0.0000001 -0.5827034024 -0.6445186425 +0.00001 0.000001 -0.5826585604 -0.6445695950 +0.00001 0.00001 -0.5823791418 -0.6448480864 +0.00001 0.0001 -0.5822059419 -0.6450670218 +0.00001 0.001 -0.5820970639 -0.6478569657 +0.00001 0.9 -0.5825125986 -0.6483662138 +0.0001 0.0000001 -0.5827201083 -0.6445252217 +0.0001 0.000001 -0.5826758091 -0.6445762147 +0.0001 0.00001 -0.5824012938 -0.6448548816 +0.0001 0.0001 -0.5822308972 -0.6450738326 +0.0001 0.001 -0.5821217655 -0.6478637687 +0.0001 0.9 -0.5825374270 -0.6483730354 +0.001 0.0000001 -0.5827562530 -0.6445421000 +0.001 0.000001 -0.5827131538 -0.6445931671 +0.001 0.00001 -0.5824476988 -0.6448720475 +0.001 0.0001 -0.5822823211 -0.6450909788 +0.001 0.001 -0.5821727784 -0.6478809959 +0.001 0.9 -0.5825876104 -0.6483897088 diff --git a/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ new file mode 100644 index 0000000..77c7d52 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2543336703 -0.2653744863 +0.0000001 0.000001 -0.2531030569 -0.2648630166 +0.0000001 0.00001 -0.2513957576 -0.2644506255 +0.0000001 0.0001 +0.0000001 0.001 +0.0000001 0.9 +0.000001 0.0000001 -0.2543341464 -0.2653751542 +0.000001 0.000001 -0.2531037166 -0.2648637697 +0.000001 0.00001 -0.2513965142 -0.2644514253 +0.000001 0.0001 +0.000001 0.001 +0.000001 0.9 +0.00001 0.0000001 -0.2543373970 -0.2653824978 +0.00001 0.000001 -0.2531088426 -0.2648719367 +0.00001 0.00001 -0.2514034226 -0.2644599066 +0.00001 0.0001 +0.00001 0.001 +0.00001 0.9 +0.0001 0.0000001 +0.0001 0.000001 +0.0001 0.00001 +0.0001 0.0001 +0.0001 0.001 +0.0001 0.9 +0.001 0.0000001 +0.001 0.000001 +0.001 0.00001 +0.001 0.0001 +0.001 0.001 +0.001 0.9 diff --git a/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ new file mode 100644 index 0000000..a8ff311 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1910224148 -0.1887751856 +0.0000001 0.000001 -0.1910692319 -0.1891540076 +0.0000001 0.00001 -0.1911016685 -0.1896415867 +0.0000001 0.0001 -0.1911252626 -0.1911391256 +0.0000001 0.001 -0.1923179051 -0.2003561985 +0.0000001 0.9 -0.1924200191 -0.2005803012 +0.000001 0.0000001 -0.1910250446 -0.1887749677 +0.000001 0.000001 -0.1910718605 -0.1891537930 +0.000001 0.00001 -0.1911042949 -0.1896413793 +0.000001 0.0001 -0.1911278808 -0.1911389579 +0.000001 0.001 -0.1923205142 -0.2003561161 +0.000001 0.9 -0.1924225616 -0.2005801739 +0.00001 0.0000001 -0.1910427512 -0.1887774715 +0.00001 0.000001 -0.1910895733 -0.1891563052 +0.00001 0.00001 -0.1911220287 -0.1896439283 +0.00001 0.0001 -0.1911457016 -0.1911416561 +0.00001 0.001 -0.1923384513 -0.2003589304 +0.00001 0.9 -0.1924405157 -0.2005830655 +0.0001 0.0000001 -0.1910754883 -0.1887810824 +0.0001 0.000001 -0.1911223284 -0.1891599160 +0.0001 0.00001 -0.1911548192 -0.1896475671 +0.0001 0.0001 -0.1911786288 -0.1911454646 +0.0001 0.001 -0.1923718183 -0.2003626893 +0.0001 0.9 -0.1924738880 -0.2005870045 +0.001 0.0000001 -0.1911012004 -0.1887599087 +0.001 0.000001 -0.1911479789 -0.1891387846 +0.001 0.00001 -0.1911803845 -0.1896265776 +0.001 0.0001 -0.1912039467 -0.1911254206 +0.001 0.001 -0.1923959771 -0.2003436089 +0.001 0.9 -0.1924955541 -0.2005661058 diff --git a/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ new file mode 100644 index 0000000..44ed863 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0991671184 -0.0969122841 +0.0000001 0.000001 -0.0991758746 -0.0969705654 +0.0000001 0.00001 -0.0991973075 -0.0971184641 +0.0000001 0.0001 -0.0992962796 -0.0977161954 +0.0000001 0.001 -0.0997980379 -0.1023166216 +0.0000001 0.9 -0.1002103463 -0.1027294681 +0.000001 0.0000001 -0.0991676528 -0.0969123250 +0.000001 0.000001 -0.0991764117 -0.0969706066 +0.000001 0.00001 -0.0991978615 -0.0971185054 +0.000001 0.0001 -0.0992968646 -0.0977162358 +0.000001 0.001 -0.0997986736 -0.1023166910 +0.000001 0.9 -0.1002109853 -0.1027295338 +0.00001 0.0000001 -0.0991701387 -0.0969127994 +0.00001 0.000001 -0.0991788980 -0.0969710814 +0.00001 0.00001 -0.0992003612 -0.0971189832 +0.00001 0.0001 -0.0992993595 -0.0977167067 +0.00001 0.001 -0.0998011595 -0.1023172116 +0.00001 0.9 -0.1002134037 -0.1027300487 +0.0001 0.0000001 -0.0991783311 -0.0969130588 +0.0001 0.000001 -0.0991871002 -0.0969713414 +0.0001 0.00001 -0.0992086046 -0.0971192347 +0.0001 0.0001 -0.0993077459 -0.0977169657 +0.0001 0.001 -0.0998099527 -0.1023177486 +0.0001 0.9 -0.1002223646 -0.1027305614 +0.001 0.0000001 -0.0992911349 -0.0969267480 +0.001 0.000001 -0.0992999219 -0.0969850571 +0.001 0.00001 -0.0993215280 -0.0971330037 +0.001 0.0001 -0.0994211451 -0.0977312419 +0.001 0.001 -0.0999241820 -0.1023351969 +0.001 0.9 -0.1003358248 -0.1027475359 diff --git a/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ new file mode 100644 index 0000000..e4f10ca --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0898909198 -0.0864188279 +0.0000001 0.000001 -0.0898987524 -0.0864586033 +0.0000001 0.00001 -0.0898987937 -0.0865179786 +0.0000001 0.0001 -0.0899315892 -0.0866506807 +0.0000001 0.001 -0.0901004564 -0.0897946589 +0.0000001 0.9 -0.0910218589 -0.0906187605 +0.000001 0.0000001 -0.0898914628 -0.0864189964 +0.000001 0.000001 -0.0898992950 -0.0864587718 +0.000001 0.00001 -0.0898993363 -0.0865181472 +0.000001 0.0001 -0.0899321312 -0.0866508484 +0.000001 0.001 -0.0901009876 -0.0897948404 +0.000001 0.9 -0.0910223683 -0.0906189330 +0.00001 0.0000001 -0.0898944472 -0.0864195144 +0.00001 0.000001 -0.0899022797 -0.0864592902 +0.00001 0.00001 -0.0899023207 -0.0865186655 +0.00001 0.0001 -0.0899351137 -0.0866513642 +0.00001 0.001 -0.0901040120 -0.0897954440 +0.00001 0.9 -0.0910253864 -0.0906195330 +0.0001 0.0000001 -0.0898949900 -0.0864200375 +0.0001 0.000001 -0.0899028217 -0.0864598126 +0.0001 0.00001 -0.0899028625 -0.0865191873 +0.0001 0.0001 -0.0899356517 -0.0866518798 +0.0001 0.001 -0.0901045146 -0.0897959116 +0.0001 0.9 -0.0910258461 -0.0906199874 +0.001 0.0000001 -0.0899944211 -0.0864272078 +0.001 0.000001 -0.0900022778 -0.0864670097 +0.001 0.00001 -0.0900022823 -0.0865263991 +0.001 0.0001 -0.0900350281 -0.0866590568 +0.001 0.001 -0.0902040999 -0.0898051589 +0.001 0.9 -0.0911274615 -0.0906296987 diff --git a/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ new file mode 100644 index 0000000..bf88755 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.5827616762 -0.6544674672 +0.0000001 0.000001 -0.5828205123 -0.6547920131 +0.0000001 0.00001 -0.5829669903 -0.6556126930 +0.0000001 0.0001 -0.5831232493 -0.6568280620 +0.0000001 0.001 -0.5842739616 -0.6640676326 +0.0000001 0.9 -0.5842369195 -0.6641457024 +0.000001 0.0000001 -0.5827698689 -0.6544705857 +0.000001 0.000001 -0.5828287082 -0.6547951288 +0.000001 0.00001 -0.5829751961 -0.6556158031 +0.000001 0.0001 -0.5831314705 -0.6568311534 +0.000001 0.001 -0.5842822170 -0.6640706394 +0.000001 0.9 -0.5842452482 -0.6641487352 +0.00001 0.0000001 -0.5828025035 -0.6544816366 +0.00001 0.000001 -0.5828613370 -0.6548061681 +0.00001 0.00001 -0.5830078153 -0.6556268217 +0.00001 0.0001 -0.5831640812 -0.6568420917 +0.00001 0.001 -0.5843146870 -0.6640812636 +0.00001 0.9 -0.5842779259 -0.6641594582 +0.0001 0.0000001 -0.5828680601 -0.6545056491 +0.0001 0.000001 -0.5829269049 -0.6548301574 +0.0001 0.00001 -0.5830734339 -0.6556507706 +0.0001 0.0001 -0.5832297766 -0.6568659016 +0.0001 0.001 -0.5843805337 -0.6641044061 +0.0001 0.9 -0.5843442892 -0.6641828323 +0.001 0.0000001 -0.5829092746 -0.6545317475 +0.001 0.000001 -0.5829679967 -0.6548562501 +0.001 0.00001 -0.5831141781 -0.6556768787 +0.001 0.0001 -0.5832701887 -0.6568921838 +0.001 0.001 -0.5844184016 -0.6641304011 +0.001 0.9 -0.5843809708 -0.6642084119 diff --git a/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ new file mode 100644 index 0000000..e37793e --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2927721836 -0.3270100979 +0.0000001 0.000001 -0.2927934215 -0.3271014921 +0.0000001 0.00001 -0.2928537955 -0.3273787243 +0.0000001 0.0001 -0.2930256551 -0.3281759985 +0.0000001 0.001 -0.2937550176 -0.3322515111 +0.0000001 0.9 -0.2942471723 -0.3326708990 +0.000001 0.0000001 -0.2927726336 -0.3270101673 +0.000001 0.000001 -0.2927938827 -0.3271015616 +0.000001 0.00001 -0.2928542714 -0.3273787945 +0.000001 0.0001 -0.2930261551 -0.3281760704 +0.000001 0.001 -0.2937554972 -0.3322515964 +0.000001 0.9 -0.2942476391 -0.3326709826 +0.00001 0.0000001 -0.2927787049 -0.3270097539 +0.00001 0.000001 -0.2927999714 -0.3271011491 +0.00001 0.00001 -0.2928603860 -0.3273783859 +0.00001 0.0001 -0.2930323284 -0.3281756697 +0.00001 0.001 -0.2937618066 -0.3322513012 +0.00001 0.9 -0.2942539993 -0.3326707171 +0.0001 0.0000001 -0.2928077535 -0.3270198514 +0.0001 0.000001 -0.2928290526 -0.3271112492 +0.0001 0.00001 -0.2928895191 -0.3273885056 +0.0001 0.0001 -0.2930614259 -0.3281858257 +0.0001 0.001 -0.2937906878 -0.3322616414 +0.0001 0.9 -0.2942830491 -0.3326811124 +0.001 0.0000001 -0.2928795938 -0.3270423577 +0.001 0.000001 -0.2929009901 -0.3271337595 +0.001 0.00001 -0.2929615619 -0.3274110403 +0.001 0.0001 -0.2931335561 -0.3282084768 +0.001 0.001 -0.2938616869 -0.3322844798 +0.001 0.9 -0.2943543145 -0.3327040644 diff --git a/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ new file mode 100644 index 0000000..3a2e556 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2973058817 -0.3313842662 +0.0000001 0.000001 -0.2973417407 -0.3315516396 +0.0000001 0.00001 -0.2974067171 -0.3319327429 +0.0000001 0.0001 -0.2976141815 -0.3329810380 +0.0000001 0.001 -0.2987594728 -0.3388744610 +0.0000001 0.9 -0.2988630395 -0.3389928908 +0.000001 0.0000001 -0.2973052698 -0.3313829884 +0.000001 0.000001 -0.2973411577 -0.3315503628 +0.000001 0.00001 -0.2974061715 -0.3319314679 +0.000001 0.0001 -0.2976136819 -0.3329797584 +0.000001 0.001 -0.2987589921 -0.3388732230 +0.000001 0.9 -0.2988625452 -0.3389916532 +0.00001 0.0000001 -0.2973101735 -0.3313822708 +0.00001 0.000001 -0.2973460801 -0.3315496442 +0.00001 0.00001 -0.2974111280 -0.3319307541 +0.00001 0.0001 -0.2976186852 -0.3329790257 +0.00001 0.001 -0.2987641191 -0.3388725005 +0.00001 0.9 -0.2988677113 -0.3389909716 +0.0001 0.0000001 -0.2973397479 -0.3313920193 +0.0001 0.000001 -0.2973756701 -0.3315593977 +0.0001 0.00001 -0.2974407070 -0.3319405267 +0.0001 0.0001 -0.2976479260 -0.3329888277 +0.0001 0.001 -0.2987927354 -0.3388827196 +0.0001 0.9 -0.2988959404 -0.3390010987 +0.001 0.0000001 -0.2974394018 -0.3314291358 +0.001 0.000001 -0.2974755758 -0.3315965092 +0.001 0.00001 -0.2975409405 -0.3319776589 +0.001 0.0001 -0.2977484377 -0.3330259596 +0.001 0.001 -0.2988932547 -0.3389198452 +0.001 0.9 -0.2989964286 -0.3390383817 diff --git a/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ new file mode 100644 index 0000000..6787095 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2807159009 -0.3151234313 +0.0000001 0.000001 -0.2807171187 -0.3151342543 +0.0000001 0.00001 -0.2807668657 -0.3152281895 +0.0000001 0.0001 -0.2808462069 -0.3154493064 +0.0000001 0.001 -0.2810142545 -0.3177608916 +0.0000001 0.9 -0.2822696445 -0.3185887798 +0.000001 0.0000001 -0.2807166136 -0.3151237818 +0.000001 0.000001 -0.2807178316 -0.3151346049 +0.000001 0.00001 -0.2807675788 -0.3152285402 +0.000001 0.0001 -0.2808469218 -0.3154496582 +0.000001 0.001 -0.2810149746 -0.3177612483 +0.000001 0.9 -0.2822703829 -0.3185891355 +0.00001 0.0000001 -0.2807305745 -0.3151299713 +0.00001 0.000001 -0.2807317964 -0.3151407967 +0.00001 0.00001 -0.2807815474 -0.3152347328 +0.00001 0.0001 -0.2808609321 -0.3154558787 +0.00001 0.001 -0.2810291616 -0.3177676086 +0.00001 0.9 -0.2822849172 -0.3185954658 +0.0001 0.0000001 -0.2807337472 -0.3151316675 +0.0001 0.000001 -0.2807349698 -0.3151424934 +0.0001 0.00001 -0.2807847203 -0.3152364288 +0.0001 0.0001 -0.2808641070 -0.3154575732 +0.0001 0.001 -0.2810323618 -0.3177693229 +0.0001 0.9 -0.2822881860 -0.3185971876 +0.001 0.0000001 -0.2807202591 -0.3151216644 +0.001 0.000001 -0.2807214532 -0.3151324863 +0.001 0.00001 -0.2807712167 -0.3152263966 +0.001 0.0001 -0.2808503400 -0.3154474767 +0.001 0.001 -0.2810167354 -0.3177586841 +0.001 0.9 -0.2822750053 -0.3185870414 diff --git a/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ new file mode 100644 index 0000000..5636763 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.6155158016 -0.6979557168 +0.0000001 0.000001 -0.6155571981 -0.6984179853 +0.0000001 0.00001 -0.6156044790 -0.6992192476 +0.0000001 0.0001 -0.6155184691 -0.6997463540 +0.0000001 0.001 -0.6162731539 -0.7080935441 +0.0000001 0.9 -0.6165716694 -0.7084831078 +0.000001 0.0000001 -0.6155242198 -0.6979584116 +0.000001 0.000001 -0.6155656141 -0.6984206804 +0.000001 0.00001 -0.6156128891 -0.6992219504 +0.000001 0.0001 -0.6155268809 -0.6997490485 +0.000001 0.001 -0.6162814826 -0.7080962173 +0.000001 0.9 -0.6165800225 -0.7084857992 +0.00001 0.0000001 -0.6155643259 -0.6979720918 +0.00001 0.000001 -0.6156057352 -0.6984343604 +0.00001 0.00001 -0.6156530443 -0.6992356599 +0.00001 0.0001 -0.6155670529 -0.6997626907 +0.00001 0.001 -0.6163218596 -0.7081099117 +0.00001 0.9 -0.6166206098 -0.7084995806 +0.0001 0.0000001 -0.6155875926 -0.6979777171 +0.0001 0.000001 -0.6156290140 -0.6984399737 +0.0001 0.00001 -0.6156763521 -0.6992413049 +0.0001 0.0001 -0.6155904024 -0.6997682531 +0.0001 0.001 -0.6163453038 -0.7081155807 +0.0001 0.9 -0.6166442821 -0.7085054166 +0.001 0.0000001 -0.6157693269 -0.6980347610 +0.001 0.000001 -0.6158107874 -0.6984970515 +0.001 0.00001 -0.6158582391 -0.6992986274 +0.001 0.0001 -0.6157723709 -0.6998255143 +0.001 0.001 -0.6165280927 -0.7081743258 +0.001 0.9 -0.6168276880 -0.7085645651 diff --git a/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ new file mode 100644 index 0000000..a90c9f8 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.5072703321 -0.5504116723 +0.0000001 0.000001 -0.5073392496 -0.5513436993 +0.0000001 0.00001 -0.5072483108 -0.5521474443 +0.0000001 0.0001 -0.5077149666 -0.5571250118 +0.0000001 0.001 -0.5088213980 -0.5679241615 +0.0000001 0.9 -0.5087909953 -0.5680314216 +0.000001 0.0000001 -0.5072833360 -0.5504126295 +0.000001 0.000001 -0.5073522405 -0.5513446531 +0.000001 0.00001 -0.5072612774 -0.5521483856 +0.000001 0.0001 -0.5077279424 -0.5571260918 +0.000001 0.001 -0.5088342544 -0.5679250768 +0.000001 0.9 -0.5088037314 -0.5680322453 +0.00001 0.0000001 -0.5073439011 -0.5504252746 +0.00001 0.000001 -0.5074128249 -0.5513572788 +0.00001 0.00001 -0.5073219113 -0.5521610553 +0.00001 0.0001 -0.5077888420 -0.5571389664 +0.00001 0.001 -0.5088952048 -0.5679372473 +0.00001 0.9 -0.5088647668 -0.5680444809 +0.0001 0.0000001 -0.5074203990 -0.5504348301 +0.0001 0.000001 -0.5074892740 -0.5513667624 +0.0001 0.00001 -0.5073982781 -0.5521703795 +0.0001 0.0001 -0.5078652270 -0.5571489077 +0.0001 0.001 -0.5089715893 -0.5679460701 +0.0001 0.9 -0.5089405084 -0.5680527549 +0.001 0.0000001 -0.5075100738 -0.5504405892 +0.001 0.000001 -0.5075786542 -0.5513724651 +0.001 0.00001 -0.5074871456 -0.5521757743 +0.001 0.0001 -0.5079535473 -0.5571562815 +0.001 0.001 -0.5090574359 -0.5679527319 +0.001 0.9 -0.5090234902 -0.5680567530 diff --git a/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ new file mode 100644 index 0000000..7755cd9 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4034548962 -0.4438693765 +0.0000001 0.000001 -0.4034992247 -0.4442689325 +0.0000001 0.00001 -0.4035101258 -0.4448180607 +0.0000001 0.0001 -0.4034649366 -0.4458975584 +0.0000001 0.001 -0.4043770435 -0.4536710604 +0.0000001 0.9 -0.4047241522 -0.4541026727 +0.000001 0.0000001 -0.4034612218 -0.4438709865 +0.000001 0.000001 -0.4035055503 -0.4442705453 +0.000001 0.00001 -0.4035164489 -0.4448196775 +0.000001 0.0001 -0.4034712609 -0.4458991793 +0.000001 0.001 -0.4043833736 -0.4536727542 +0.000001 0.9 -0.4047304402 -0.4541043367 +0.00001 0.0000001 -0.4034890447 -0.4438792255 +0.00001 0.000001 -0.4035333846 -0.4442787896 +0.00001 0.00001 -0.4035443041 -0.4448279464 +0.00001 0.0001 -0.4034991551 -0.4459074643 +0.00001 0.001 -0.4044114468 -0.4536811431 +0.00001 0.9 -0.4047586291 -0.4541127947 +0.0001 0.0000001 -0.4035342914 -0.4438875104 +0.0001 0.000001 -0.4035786495 -0.4442870806 +0.0001 0.00001 -0.4035895945 -0.4448362775 +0.0001 0.0001 -0.4035445111 -0.4459157640 +0.0001 0.001 -0.4044571584 -0.4536899138 +0.0001 0.9 -0.4048043416 -0.4541215377 +0.001 0.0000001 -0.4035594384 -0.4438745481 +0.001 0.000001 -0.4036037413 -0.4442741773 +0.001 0.00001 -0.4036145373 -0.4448234245 +0.001 0.0001 -0.4035690998 -0.4459028486 +0.001 0.001 -0.4044814144 -0.4536792593 +0.001 0.9 -0.4048268357 -0.4541099120 diff --git a/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ new file mode 100644 index 0000000..033c7a1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3019655595 -0.3412674093 +0.0000001 0.000001 -0.3019677631 -0.3412891236 +0.0000001 0.00001 -0.3020077909 -0.3414485631 +0.0000001 0.0001 -0.3019852991 -0.3415953370 +0.0000001 0.001 -0.3021602714 -0.3446032087 +0.0000001 0.9 -0.3030235943 -0.3453402950 +0.000001 0.0000001 -0.3019660895 -0.3412674865 +0.000001 0.000001 -0.3019682930 -0.3412892008 +0.000001 0.00001 -0.3020083195 -0.3414486400 +0.000001 0.0001 -0.3019858272 -0.3415954146 +0.000001 0.001 -0.3021607885 -0.3446032912 +0.000001 0.9 -0.3030240948 -0.3453403786 +0.00001 0.0000001 -0.3019812577 -0.3412733536 +0.00001 0.000001 -0.3019834625 -0.3412950682 +0.00001 0.00001 -0.3020234938 -0.3414545068 +0.00001 0.0001 -0.3020009891 -0.3416012892 +0.00001 0.001 -0.3021760790 -0.3446093159 +0.00001 0.9 -0.3030395360 -0.3453464303 +0.0001 0.0000001 -0.3019866427 -0.3412741506 +0.0001 0.000001 -0.3019888468 -0.3412958646 +0.0001 0.00001 -0.3020288720 -0.3414553003 +0.0001 0.0001 -0.3020063657 -0.3416020908 +0.0001 0.001 -0.3021814098 -0.3446101737 +0.0001 0.9 -0.3030448927 -0.3453473334 +0.001 0.0000001 -0.3021730226 -0.3413205298 +0.001 0.000001 -0.3021752215 -0.3413422489 +0.001 0.00001 -0.3022150042 -0.3415016557 +0.001 0.0001 -0.3021924289 -0.3416486566 +0.001 0.001 -0.3023658055 -0.3446583594 +0.001 0.9 -0.3032261562 -0.3453954747 diff --git a/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ new file mode 100644 index 0000000..ab37c8f --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.5697074535 -0.6299067275 +0.0000001 0.000001 -0.5699512225 -0.6308587321 +0.0000001 0.00001 -0.5701027823 -0.6318210180 +0.0000001 0.0001 -0.5706935171 -0.6345951697 +0.0000001 0.001 -0.5727811760 -0.6457347848 +0.0000001 0.9 -0.5726120576 -0.6456499271 +0.000001 0.0000001 -0.5697158894 -0.6299039345 +0.000001 0.000001 -0.5699596656 -0.6308559377 +0.000001 0.00001 -0.5701112133 -0.6318182231 +0.000001 0.0001 -0.5707020534 -0.6345924728 +0.000001 0.001 -0.5727896996 -0.6457319883 +0.000001 0.9 -0.5726205613 -0.6456472076 +0.00001 0.0000001 -0.5697463953 -0.6298994818 +0.00001 0.000001 -0.5699901472 -0.6308514723 +0.00001 0.00001 -0.5701415861 -0.6318137570 +0.00001 0.0001 -0.5707323556 -0.6345881490 +0.00001 0.001 -0.5728202185 -0.6457272006 +0.00001 0.9 -0.5726510762 -0.6456425655 +0.0001 0.0000001 -0.5698151884 -0.6299153148 +0.0001 0.000001 -0.5700588264 -0.6308673746 +0.0001 0.00001 -0.5702101183 -0.6318297131 +0.0001 0.0001 -0.5707994859 -0.6346039676 +0.0001 0.001 -0.5728878605 -0.6457439357 +0.0001 0.9 -0.5727184616 -0.6456592587 +0.001 0.0000001 -0.5699300603 -0.6299356041 +0.001 0.000001 -0.5701730097 -0.6308877752 +0.001 0.00001 -0.5703232363 -0.6318501442 +0.001 0.0001 -0.5709117103 -0.6346254444 +0.001 0.001 -0.5729957578 -0.6457659667 +0.001 0.9 -0.5728237520 -0.6456813185 diff --git a/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ new file mode 100644 index 0000000..5dafd08 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.5482299411 -0.6090733313 +0.0000001 0.000001 -0.5482869159 -0.6092557894 +0.0000001 0.00001 -0.5484901145 -0.6098659780 +0.0000001 0.0001 -0.5487743171 -0.6109613165 +0.0000001 0.001 -0.5497084058 -0.6159697797 +0.0000001 0.9 -0.5502585727 -0.6163972135 +0.000001 0.0000001 -0.5482338635 -0.6090747578 +0.000001 0.000001 -0.5482908413 -0.6092572168 +0.000001 0.00001 -0.5484940510 -0.6098674092 +0.000001 0.0001 -0.5487782762 -0.6109627548 +0.000001 0.001 -0.5497124101 -0.6159712465 +0.000001 0.9 -0.5502626230 -0.6163986848 +0.00001 0.0000001 -0.5482447753 -0.6090783104 +0.00001 0.000001 -0.5483017586 -0.6092607734 +0.00001 0.00001 -0.5485049892 -0.6098709828 +0.00001 0.0001 -0.5487892744 -0.6109663708 +0.00001 0.001 -0.5497234720 -0.6159749762 +0.00001 0.9 -0.5502737239 -0.6164024062 +0.0001 0.0000001 -0.5482773605 -0.6090905225 +0.0001 0.000001 -0.5483343594 -0.6092729970 +0.0001 0.00001 -0.5485376298 -0.6098832461 +0.0001 0.0001 -0.5488221499 -0.6109787891 +0.0001 0.001 -0.5497567791 -0.6159877706 +0.0001 0.9 -0.5503069237 -0.6164151445 +0.001 0.0000001 -0.5483699738 -0.6091187378 +0.001 0.000001 -0.5484269576 -0.6093012528 +0.001 0.00001 -0.5486302148 -0.6099116543 +0.001 0.0001 -0.5489149458 -0.6110076818 +0.001 0.001 -0.5498488025 -0.6160177300 +0.001 0.9 -0.5503988288 -0.6164449483 diff --git a/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ new file mode 100644 index 0000000..70a48c5 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2795339097 -0.3087121011 +0.0000001 0.000001 -0.2795529882 -0.3087632116 +0.0000001 0.00001 -0.2796113704 -0.3089460853 +0.0000001 0.0001 -0.2797516445 -0.3095061550 +0.0000001 0.001 -0.2808832578 -0.3137699571 +0.0000001 0.9 -0.2812095337 -0.3139860049 +0.000001 0.0000001 -0.2795339629 -0.3087121173 +0.000001 0.000001 -0.2795530441 -0.3087632278 +0.000001 0.00001 -0.2796114328 -0.3089461015 +0.000001 0.0001 -0.2797517320 -0.3095061687 +0.000001 0.001 -0.2808833299 -0.3137699691 +0.000001 0.9 -0.2812096480 -0.3139860225 +0.00001 0.0000001 -0.2795359940 -0.3087118486 +0.00001 0.000001 -0.2795550796 -0.3087629593 +0.00001 0.00001 -0.2796134821 -0.3089458335 +0.00001 0.0001 -0.2797538405 -0.3095059112 +0.00001 0.001 -0.2808854268 -0.3137697341 +0.00001 0.9 -0.2812117662 -0.3139858167 +0.0001 0.0000001 -0.2795602422 -0.3087191605 +0.0001 0.000001 -0.2795793258 -0.3087702717 +0.0001 0.00001 -0.2796377419 -0.3089531513 +0.0001 0.0001 -0.2797780881 -0.3095132698 +0.0001 0.001 -0.2809095868 -0.3137773633 +0.0001 0.9 -0.2812358642 -0.3139934140 +0.001 0.0000001 -0.2796418781 -0.3087440484 +0.001 0.000001 -0.2796609856 -0.3087951650 +0.001 0.00001 -0.2797194755 -0.3089780729 +0.001 0.0001 -0.2798601849 -0.3095383689 +0.001 0.001 -0.2809919364 -0.3138034214 +0.001 0.9 -0.2813165783 -0.3140194899 diff --git a/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ new file mode 100644 index 0000000..c1c1005 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2768033190 -0.3067820882 +0.0000001 0.000001 -0.2768252152 -0.3068395073 +0.0000001 0.00001 -0.2768937924 -0.3070128504 +0.0000001 0.0001 -0.2770216886 -0.3074854455 +0.0000001 0.001 -0.2777686628 -0.3106407173 +0.0000001 0.9 -0.2781646668 -0.3109172382 +0.000001 0.0000001 -0.2768035170 -0.3067822909 +0.000001 0.000001 -0.2768254135 -0.3068397102 +0.000001 0.00001 -0.2768939863 -0.3070130537 +0.000001 0.0001 -0.2770218803 -0.3074856497 +0.000001 0.001 -0.2777688063 -0.3106409359 +0.000001 0.9 -0.2781647820 -0.3109174560 +0.00001 0.0000001 -0.2768106935 -0.3067842343 +0.00001 0.000001 -0.2768325898 -0.3068416542 +0.00001 0.00001 -0.2769011548 -0.3070149992 +0.00001 0.0001 -0.2770290295 -0.3074876031 +0.00001 0.001 -0.2777759201 -0.3106429845 +0.00001 0.9 -0.2781717972 -0.3109194985 +0.0001 0.0000001 -0.2768221622 -0.3067914581 +0.0001 0.000001 -0.2768440651 -0.3068488781 +0.0001 0.00001 -0.2769126555 -0.3070222265 +0.0001 0.0001 -0.2770406337 -0.3074948421 +0.0001 0.001 -0.2777874338 -0.3106502055 +0.0001 0.9 -0.2781837640 -0.3109267847 +0.001 0.0000001 -0.2768817278 -0.3068022309 +0.001 0.000001 -0.2769036685 -0.3068596474 +0.001 0.00001 -0.2769724098 -0.3070330021 +0.001 0.0001 -0.2771003382 -0.3075055871 +0.001 0.001 -0.2778477496 -0.3106611917 +0.001 0.9 -0.2782453599 -0.3109378064 diff --git a/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ new file mode 100644 index 0000000..57c06ef --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2819582953 -0.3113751187 +0.0000001 0.000001 -0.2819965419 -0.3114909600 +0.0000001 0.00001 -0.2820767854 -0.3117698676 +0.0000001 0.0001 -0.2823313325 -0.3127855488 +0.0000001 0.001 -0.2835139644 -0.3178756000 +0.0000001 0.9 -0.2836384133 -0.3179832388 +0.000001 0.0000001 -0.2819588054 -0.3113744610 +0.000001 0.000001 -0.2819970568 -0.3114903021 +0.000001 0.00001 -0.2820773095 -0.3117692096 +0.000001 0.0001 -0.2823318882 -0.3127848877 +0.000001 0.001 -0.2835145762 -0.3178749355 +0.000001 0.9 -0.2836390724 -0.3179825858 +0.00001 0.0000001 -0.2819647870 -0.3113743191 +0.00001 0.000001 -0.2820030362 -0.3114901609 +0.00001 0.00001 -0.2820832798 -0.3117690674 +0.00001 0.0001 -0.2823378348 -0.3127847597 +0.00001 0.001 -0.2835206138 -0.3178748752 +0.00001 0.9 -0.2836449178 -0.3179825251 +0.0001 0.0000001 -0.2820015289 -0.3113920137 +0.0001 0.000001 -0.2820397658 -0.3115078569 +0.0001 0.00001 -0.2821200138 -0.3117867820 +0.0001 0.0001 -0.2823743736 -0.3128024650 +0.0001 0.001 -0.2835573962 -0.3178931724 +0.0001 0.9 -0.2836819404 -0.3180008078 +0.001 0.0000001 -0.2821951489 -0.3114362580 +0.001 0.000001 -0.2822334370 -0.3115521189 +0.001 0.00001 -0.2823138776 -0.3118311117 +0.001 0.0001 -0.2825678431 -0.3128469938 +0.001 0.001 -0.2837554042 -0.3179401514 +0.001 0.9 -0.2838788558 -0.3180476622 diff --git a/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ new file mode 100644 index 0000000..7f3a2bc --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2861286956 -0.3149067778 +0.0000001 0.000001 -0.2861789230 -0.3150791730 +0.0000001 0.00001 -0.2862811749 -0.3154906417 +0.0000001 0.0001 -0.2865399215 -0.3167203585 +0.0000001 0.001 -0.2880828602 -0.3230634199 +0.0000001 0.9 -0.2881348910 -0.3231339166 +0.000001 0.0000001 -0.2861286507 -0.3149046100 +0.000001 0.000001 -0.2861788871 -0.3150770060 +0.000001 0.00001 -0.2862811514 -0.3154884750 +0.000001 0.0001 -0.2865398956 -0.3167181811 +0.000001 0.001 -0.2880829825 -0.3230612635 +0.000001 0.9 -0.2881350255 -0.3231317844 +0.00001 0.0000001 -0.2861407588 -0.3149057376 +0.00001 0.000001 -0.2861910104 -0.3150781321 +0.00001 0.00001 -0.2862933071 -0.3154895972 +0.00001 0.0001 -0.2865520929 -0.3167193004 +0.00001 0.001 -0.2880955089 -0.3230622803 +0.00001 0.9 -0.2881476794 -0.3231329099 +0.0001 0.0000001 -0.2861704934 -0.3149119168 +0.0001 0.000001 -0.2862207158 -0.3150843186 +0.0001 0.00001 -0.2863229647 -0.3154958078 +0.0001 0.0001 -0.2865812070 -0.3167254618 +0.0001 0.001 -0.2881250777 -0.3230692154 +0.0001 0.9 -0.2881768672 -0.3231397589 +0.001 0.0000001 -0.2862674104 -0.3149351281 +0.001 0.000001 -0.2863177347 -0.3151075315 +0.001 0.00001 -0.2864201329 -0.3155190148 +0.001 0.0001 -0.2866784823 -0.3167487603 +0.001 0.001 -0.2882243783 -0.3230924886 +0.001 0.9 -0.2882763782 -0.3231634628 diff --git a/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ new file mode 100644 index 0000000..3ef0191 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3754850718 -0.4057080758 +0.0000001 0.000001 -0.3755323173 -0.4059802930 +0.0000001 0.00001 -0.3755988779 -0.4064269818 +0.0000001 0.0001 -0.3758139909 -0.4080150185 +0.0000001 0.001 -0.3766651330 -0.4140046337 +0.0000001 0.9 -0.3770581023 -0.4143966308 +0.000001 0.0000001 -0.3754899526 -0.4057097128 +0.000001 0.000001 -0.3755371997 -0.4059819292 +0.000001 0.00001 -0.3756037672 -0.4064286181 +0.000001 0.0001 -0.3758188909 -0.4080166518 +0.000001 0.001 -0.3766700056 -0.4140062225 +0.000001 0.9 -0.3770629587 -0.4143981993 +0.00001 0.0000001 -0.3754981980 -0.4057105128 +0.00001 0.000001 -0.3755454475 -0.4059827295 +0.00001 0.00001 -0.3756120352 -0.4064294336 +0.00001 0.0001 -0.3758271983 -0.4080174871 +0.00001 0.001 -0.3766782363 -0.4140070222 +0.00001 0.9 -0.3770712248 -0.4143989354 +0.0001 0.0000001 -0.3755699862 -0.4057364272 +0.0001 0.000001 -0.3756172273 -0.4060086438 +0.0001 0.00001 -0.3756838230 -0.4064553663 +0.0001 0.0001 -0.3758991900 -0.4080435062 +0.0001 0.001 -0.3767497590 -0.4140328641 +0.0001 0.9 -0.3771431859 -0.4144249734 +0.001 0.0000001 -0.3756766717 -0.4057649235 +0.001 0.000001 -0.3757237084 -0.4060372151 +0.001 0.00001 -0.3757898660 -0.4064839323 +0.001 0.0001 -0.3760045701 -0.4080721955 +0.001 0.001 -0.3768514267 -0.4140633047 +0.001 0.9 -0.3772439671 -0.4144544545 diff --git a/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ new file mode 100644 index 0000000..7a67bbb --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ @@ -0,0 +1,31 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2697844700 -0.3000332669 +0.0000001 0.000001 -0.2697859751 -0.3000362395 +0.0000001 0.00001 -0.2698103320 -0.3000735390 +0.0000001 0.0001 -0.2698962229 -0.3002193791 +0.0000001 0.001 -0.2700486285 -0.3010098994 +0.0000001 0.9 -0.2714232126 -0.3017745534 +0.000001 0.0000001 -0.2697846890 -0.3000333754 +0.000001 0.000001 -0.2697861941 -0.3000363480 +0.000001 0.00001 -0.2698105510 -0.3000736475 +0.000001 0.0001 -0.2698964429 -0.3002194877 +0.000001 0.001 -0.2700488505 -0.3010100081 +0.000001 0.9 -0.2714234422 -0.3017746620 +0.00001 0.0000001 -0.2697870937 -0.3000352265 +0.00001 0.000001 -0.2697886014 -0.3000381992 +0.00001 0.00001 -0.2698129678 -0.3000754997 +0.00001 0.0001 -0.2698989162 -0.3002213492 +0.00001 0.001 -0.2700513066 -0.3010118671 +0.00001 0.9 -0.2714261091 -0.3017765030 +0.0001 0.0000001 -0.2697968802 -0.3000403226 +0.0001 0.000001 -0.2697983897 -0.3000432955 +0.0001 0.00001 -0.2698227653 -0.3000805963 +0.0001 0.0001 -0.2699087838 -0.3002264576 +0.0001 0.001 -0.2700612283 -0.3010169817 +0.0001 0.9 -0.2714364775 -0.3017816063 +0.001 0.0000001 -0.2698592561 -0.3000753430 +0.001 0.000001 -0.2698607702 -0.3000783158 +0.001 0.00001 -0.2698851589 -0.3001156123 +0.001 0.0001 -0.2699714976 -0.3002615325 +0.001 0.001 -0.2701244096 -0.3010520261 +0.001 0.9 -0.2715015425 -0.3018164816 From db6c20b3b9545c266cf1fa508c4f43f231a82f2b Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 11 Dec 2018 17:16:45 +0100 Subject: [PATCH 2/3] added all data for G2 in VTZ and VDZ --- Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ | 25 ------------------- .../data_VDZ/data_BeH_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ | 25 ------------------- .../data_VDZ/data_Be_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_C2H2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ | 25 ------------------- .../data_VDZ/data_C2H4_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ | 25 ------------------- .../data_VDZ/data_C2H6_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ | 25 ------------------- .../data_VDZ/data_CH2_1A1_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ | 25 ------------------- .../data_VDZ/data_CH2_3B1_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ | 25 ------------------- .../data_VDZ/data_CH3Cl_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ | 25 ------------------- .../data_VDZ/data_CH3_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ | 25 ------------------- .../data_VDZ/data_CH4_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ | 25 ------------------- .../data_VDZ/data_CH_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ | 25 ------------------- .../data_VDZ/data_CN_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_CO2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ | 25 ------------------- .../data_VDZ/data_CO_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ | 25 ------------------- .../data_VDZ/data_CS_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_C_cc-pVDZ | 25 ------------------- .../data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_Cl2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ | 25 ------------------- .../data_VDZ/data_ClF_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ | 25 ------------------- .../data_VDZ/data_ClO_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ | 25 ------------------- .../data_VDZ/data_Cl_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_F2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_F_cc-pVDZ | 25 ------------------- .../data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ | 25 ------------------- .../data_VDZ/data_H2CO_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_H2O2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ | 25 ------------------- .../data_VDZ/data_H2O_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ | 25 ------------------- .../data_VDZ/data_H2S_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ | 25 ------------------- .../data_VDZ/data_H3COH_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ | 25 ------------------- .../data_VDZ/data_H3CSH_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ | 25 ------------------- .../data_VDZ/data_HCN_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ | 25 ------------------- .../data_VDZ/data_HCO_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ | 25 ------------------- .../data_VDZ/data_HCl_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ | 25 ------------------- .../data_VDZ/data_HF_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ | 25 ------------------- .../data_VDZ/data_HOCl_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_H_cc-pVDZ | 25 ------------------- .../data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_Li2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ | 25 ------------------- .../data_VDZ/data_LiF_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ | 25 ------------------- .../data_VDZ/data_LiH_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ | 25 ------------------- .../data_VDZ/data_Li_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ | 25 ------------------- .../data_VDZ/data_N2H4_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_N2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_NH2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ | 25 ------------------- .../data_VDZ/data_NH3_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ | 25 ------------------- .../data_VDZ/data_NH_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ | 25 ------------------- .../data_VDZ/data_NO_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_N_cc-pVDZ | 25 ------------------- .../data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_Na2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ | 25 ------------------- .../data_VDZ/data_NaCl_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ | 25 ------------------- .../data_VDZ/data_Na_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_O2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ | 25 ------------------- .../data_VDZ/data_OH_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_O_cc-pVDZ | 25 ------------------- .../data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_P2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_PH2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ | 25 ------------------- .../data_VDZ/data_PH3_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_P_cc-pVDZ | 25 ------------------- .../data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_S2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_SO2_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ | 25 ------------------- .../data_VDZ/data_SO_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_S_cc-pVDZ | 25 ------------------- .../data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ | 25 ------------------- .../data_VDZ/data_Si2H6_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ | 25 ------------------- .../data_VDZ/data_Si2_cc-pVDZ_HF_PBE | 6 +++++ .../data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ | 25 ------------------- .../data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_PBE | 6 +++++ .../data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ | 25 ------------------- .../data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ | 25 ------------------- .../data_VDZ/data_SiH3_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ | 25 ------------------- .../data_VDZ/data_SiH4_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ | 25 ------------------- .../data_VDZ/data_SiO_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ | 25 ------------------- .../data_VDZ/data_Si_cc-pVDZ_HF_PBE | 6 +++++ Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ | 3 +++ .../data_VTZ/data_BeH_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_BeH_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ | 3 +++ .../data_VTZ/data_Be_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_Be_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ | 3 +++ .../data_VTZ/data_C2H2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_C2H2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ | 3 +++ .../data_VTZ/data_C2H4_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_C2H4_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ | 3 +++ .../data_VTZ/data_C2H6_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_C2H6_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ | 3 +++ .../data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_CH2_1A1_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ | 3 +++ .../data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_CH2_3B1_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ | 3 +++ .../data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_CH3Cl_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ | 3 +++ .../data_VTZ/data_CH3_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_CH3_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ | 3 +++ .../data_VTZ/data_CH4_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_CH4_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ | 3 +++ .../data_VTZ/data_CH_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_CH_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ | 3 +++ .../data_VTZ/data_CN_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_CN_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ | 3 +++ .../data_VTZ/data_CO2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_CO2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ | 3 +++ .../data_VTZ/data_CO_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_CO_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ | 3 +++ .../data_VTZ/data_CS_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_CS_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_C_cc-pVTZ | 3 +++ .../data_srDFT/data_VTZ/data_C_cc-pVTZ_HF_LDA | 2 ++ .../data_srDFT/data_VTZ/data_C_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ | 3 +++ .../data_VTZ/data_Cl2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_Cl2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ | 3 +++ .../data_VTZ/data_ClF_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_ClF_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ | 3 +++ .../data_VTZ/data_ClO_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_ClO_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ | 3 +++ .../data_VTZ/data_Cl_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_Cl_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ | 3 +++ .../data_VTZ/data_F2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_F2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_F_cc-pVTZ | 3 +++ .../data_srDFT/data_VTZ/data_F_cc-pVTZ_HF_LDA | 2 ++ .../data_srDFT/data_VTZ/data_F_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ | 3 +++ .../data_VTZ/data_H2CO_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_H2CO_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ | 3 +++ .../data_VTZ/data_H2O2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_H2O2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ | 3 +++ .../data_VTZ/data_H2O_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_H2O_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ | 3 +++ .../data_VTZ/data_H2S_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_H2S_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ | 3 +++ .../data_VTZ/data_H3COH_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_H3COH_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ | 3 +++ .../data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_H3CSH_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ | 3 +++ .../data_VTZ/data_HCN_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_HCN_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ | 3 +++ .../data_VTZ/data_HCO_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_HCO_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ | 3 +++ .../data_VTZ/data_HCl_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_HCl_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ | 3 +++ .../data_VTZ/data_HF_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_HF_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ | 3 +++ .../data_VTZ/data_HOCl_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_HOCl_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_H_cc-pVTZ | 3 +++ .../data_srDFT/data_VTZ/data_H_cc-pVTZ_HF_LDA | 2 ++ .../data_srDFT/data_VTZ/data_H_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ | 3 +++ .../data_VTZ/data_Li2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_Li2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ | 3 +++ .../data_VTZ/data_LiF_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_LiF_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ | 3 +++ .../data_VTZ/data_LiH_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_LiH_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ | 3 +++ .../data_VTZ/data_Li_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_Li_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ | 3 +++ .../data_VTZ/data_N2H4_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_N2H4_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ | 3 +++ .../data_VTZ/data_N2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_N2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ | 3 +++ .../data_VTZ/data_NH2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_NH2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ | 3 +++ .../data_VTZ/data_NH3_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_NH3_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ | 3 +++ .../data_VTZ/data_NH_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_NH_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ | 3 +++ .../data_VTZ/data_NO_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_NO_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_N_cc-pVTZ | 3 +++ .../data_srDFT/data_VTZ/data_N_cc-pVTZ_HF_LDA | 2 ++ .../data_srDFT/data_VTZ/data_N_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ | 3 +++ .../data_VTZ/data_Na2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_Na2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ | 3 +++ .../data_VTZ/data_NaCl_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_NaCl_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ | 3 +++ .../data_VTZ/data_Na_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_Na_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ | 3 +++ .../data_VTZ/data_O2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_O2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ | 3 +++ .../data_VTZ/data_OH_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_OH_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_O_cc-pVTZ | 3 +++ .../data_srDFT/data_VTZ/data_O_cc-pVTZ_HF_LDA | 2 ++ .../data_srDFT/data_VTZ/data_O_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ | 3 +++ .../data_VTZ/data_P2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_P2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ | 3 +++ .../data_VTZ/data_PH2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_PH2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ | 3 +++ .../data_VTZ/data_PH3_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_PH3_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_P_cc-pVTZ | 3 +++ .../data_srDFT/data_VTZ/data_P_cc-pVTZ_HF_LDA | 2 ++ .../data_srDFT/data_VTZ/data_P_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ | 3 +++ .../data_VTZ/data_S2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_S2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ | 3 +++ .../data_VTZ/data_SO2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_SO2_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ | 3 +++ .../data_VTZ/data_SO_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_SO_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_S_cc-pVTZ | 3 +++ .../data_srDFT/data_VTZ/data_S_cc-pVTZ_HF_LDA | 2 ++ .../data_srDFT/data_VTZ/data_S_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ | 3 +++ .../data_VTZ/data_Si2H6_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_Si2H6_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ | 3 +++ .../data_VTZ/data_Si2_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_Si2_cc-pVTZ_HF_PBE | 3 +++ .../data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ | 3 +++ .../data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_PBE | 3 +++ .../data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ | 3 +++ .../data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ | 3 +++ .../data_VTZ/data_SiH3_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_SiH3_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ | 3 +++ .../data_VTZ/data_SiH4_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_SiH4_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ | 3 +++ .../data_VTZ/data_SiO_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_SiO_cc-pVTZ_HF_PBE | 3 +++ Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ | 3 +++ .../data_VTZ/data_Si_cc-pVTZ_HF_LDA | 2 ++ .../data_VTZ/data_Si_cc-pVTZ_HF_PBE | 3 +++ 335 files changed, 938 insertions(+), 1675 deletions(-) create mode 100644 Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_C_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_C_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_C_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_F_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_F_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_F_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_H_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_H_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_H_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_N_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_N_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_N_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_O_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_O_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_O_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_P_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_P_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_P_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_S_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_S_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_S_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ_HF_PBE create mode 100644 Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ create mode 100644 Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ_HF_LDA create mode 100644 Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ_HF_PBE diff --git a/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ index a1c3ef8..908947b 100644 --- a/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0445073187 -0.0384541160 -0.0000001 0.000001 -0.0445189030 -0.0384579451 -0.0000001 0.00001 -0.0444170248 -0.0385030839 -0.0000001 0.0001 -0.0445226610 -0.0387952586 -0.0000001 0.001 -0.0447149568 -0.0393527028 -0.0000001 0.9 -0.0450857221 -0.0396084456 0.000001 0.0000001 -0.0445078345 -0.0384544665 0.000001 0.000001 -0.0445194187 -0.0384582955 0.000001 0.00001 -0.0444175303 -0.0385034324 0.000001 0.0001 -0.0445231652 -0.0387956070 0.000001 0.001 -0.0447154599 -0.0393530479 -0.000001 0.9 -0.0450862187 -0.0396087891 -0.00001 0.0000001 -0.0445104941 -0.0384566974 -0.00001 0.000001 -0.0445220606 -0.0384605259 -0.00001 0.00001 -0.0444203717 -0.0385056595 -0.00001 0.0001 -0.0445260416 -0.0387978354 -0.00001 0.001 -0.0447183240 -0.0393552804 -0.00001 0.9 -0.0450890884 -0.0396110180 -0.0001 0.0000001 -0.0445115475 -0.0384573009 -0.0001 0.000001 -0.0445231431 -0.0384611298 -0.0001 0.00001 -0.0444211822 -0.0385062512 -0.0001 0.0001 -0.0445260996 -0.0387984161 -0.0001 0.001 -0.0447184085 -0.0393560078 -0.0001 0.9 -0.0450879314 -0.0396116494 -0.001 0.0000001 -0.0445163893 -0.0384595889 -0.001 0.000001 -0.0445278757 -0.0384634208 -0.001 0.00001 -0.0444282113 -0.0385085984 -0.001 0.0001 -0.0445337947 -0.0388007378 -0.001 0.001 -0.0447259695 -0.0393581555 -0.001 0.9 -0.0450972828 -0.0396138931 diff --git a/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..21b76d4 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0388560691 +0.000001 0.000001 -0.0388596831 +0.000001 0.00001 -0.0388999946 +0.000001 0.0001 -0.0391478506 +0.000001 0.001 -0.0396087891 diff --git a/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ index 0bf3471..71437e9 100644 --- a/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0409660734 -0.0350701402 -0.0000001 0.000001 -0.0409604662 -0.0350693529 -0.0000001 0.00001 -0.0410185066 -0.0351361091 -0.0000001 0.0001 -0.0410906958 -0.0353444676 -0.0000001 0.001 -0.0410906958 -0.0353444676 -0.0000001 0.9 -0.0413655129 -0.0354156869 0.000001 0.0000001 -0.0409687694 -0.0350720971 0.000001 0.000001 -0.0409631634 -0.0350713102 0.000001 0.00001 -0.0410211952 -0.0351380619 0.000001 0.0001 -0.0410933938 -0.0353464205 0.000001 0.001 -0.0410933938 -0.0353464205 -0.000001 0.9 -0.0413681718 -0.0354176476 -0.00001 0.0000001 -0.0409704543 -0.0350732474 -0.00001 0.000001 -0.0409648485 -0.0350724606 -0.00001 0.00001 -0.0410228646 -0.0351392119 -0.00001 0.0001 -0.0410951472 -0.0353475704 -0.00001 0.001 -0.0410951472 -0.0353475704 -0.00001 0.9 -0.0413699181 -0.0354187974 -0.0001 0.0000001 -0.0409725903 -0.0350735942 -0.0001 0.000001 -0.0409669798 -0.0350728072 -0.0001 0.00001 -0.0410250615 -0.0351395638 -0.0001 0.0001 -0.0410995094 -0.0353479090 -0.0001 0.001 -0.0410995094 -0.0353479090 -0.0001 0.9 -0.0413744540 -0.0354191259 -0.001 0.0000001 -0.0409725903 -0.0350735942 -0.001 0.000001 -0.0409669798 -0.0350728072 -0.001 0.00001 -0.0410250615 -0.0351395638 -0.001 0.0001 -0.0410995094 -0.0353479090 -0.001 0.001 -0.0410995094 -0.0353479090 -0.001 0.9 -0.0413744540 -0.0354191259 diff --git a/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..ed216da --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0351844732 +0.000001 0.000001 -0.0351849302 +0.000001 0.00001 -0.0352408317 +0.000001 0.0001 -0.0354176476 +0.000001 0.001 -0.0354176476 diff --git a/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ index 00b51b1..58b0d7f 100644 --- a/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1429227858 -0.1327954175 -0.0000001 0.000001 -0.1430071942 -0.1331396554 -0.0000001 0.00001 -0.1431331725 -0.1337864732 -0.0000001 0.0001 -0.1437498413 -0.1363911696 -0.0000001 0.001 -0.1448291324 -0.1429225839 -0.0000001 0.9 -0.1449203116 -0.1430417302 0.000001 0.0000001 -0.1429243914 -0.1327955203 0.000001 0.000001 -0.1430088013 -0.1331397599 0.000001 0.00001 -0.1431348322 -0.1337865801 0.000001 0.0001 -0.1437514766 -0.1363913057 0.000001 0.001 -0.1448307102 -0.1429227709 -0.000001 0.9 -0.1449217973 -0.1430418877 -0.00001 0.0000001 -0.1429437851 -0.1327982984 -0.00001 0.000001 -0.1430282056 -0.1331425390 -0.00001 0.00001 -0.1431543613 -0.1337893830 -0.00001 0.0001 -0.1437710228 -0.1363941154 -0.00001 0.001 -0.1448505529 -0.1429256865 -0.00001 0.9 -0.1449416964 -0.1430449163 -0.0001 0.0000001 -0.1430219387 -0.1328070674 -0.0001 0.000001 -0.1431064203 -0.1331513177 -0.0001 0.00001 -0.1432329933 -0.1337982178 -0.0001 0.0001 -0.1438499284 -0.1364030839 -0.0001 0.001 -0.1449305119 -0.1429353186 -0.0001 0.9 -0.1450216258 -0.1430547046 -0.001 0.0000001 -0.1431044562 -0.1328065443 -0.001 0.000001 -0.1431889040 -0.1331508014 -0.001 0.00001 -0.1433154287 -0.1337976870 -0.001 0.0001 -0.1439326556 -0.1364031886 -0.001 0.001 -0.1450129238 -0.1429365136 -0.001 0.9 -0.1451021493 -0.1430552076 diff --git a/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..212c9a8 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1344201081 +0.000001 0.000001 -0.1347111175 +0.000001 0.00001 -0.1352716768 +0.000001 0.0001 -0.1374321515 +0.000001 0.001 -0.1430418877 diff --git a/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ index 5f107d6..244f7c9 100644 --- a/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1491023265 -0.1379587541 -0.0000001 0.000001 -0.1492331894 -0.1385601063 -0.0000001 0.00001 -0.1493740235 -0.1394068303 -0.0000001 0.0001 -0.1503025991 -0.1430716337 -0.0000001 0.001 -0.1514463955 -0.1509421187 -0.0000001 0.9 -0.1515341742 -0.1510397096 0.000001 0.0000001 -0.1491025592 -0.1379575218 0.000001 0.000001 -0.1492334713 -0.1385588773 0.000001 0.00001 -0.1493744351 -0.1394056043 0.000001 0.0001 -0.1503030258 -0.1430704464 0.000001 0.001 -0.1514467497 -0.1509410444 -0.000001 0.9 -0.1515343599 -0.1510385739 -0.00001 0.0000001 -0.1491246714 -0.1379598116 -0.00001 0.000001 -0.1492556192 -0.1385611725 -0.00001 0.00001 -0.1493966676 -0.1394079099 -0.00001 0.0001 -0.1503252529 -0.1430727212 -0.00001 0.001 -0.1514691043 -0.1509435090 -0.00001 0.9 -0.1515567078 -0.1510410867 -0.0001 0.0000001 -0.1492031851 -0.1379672032 -0.0001 0.000001 -0.1493344409 -0.1385686395 -0.0001 0.00001 -0.1494763113 -0.1394154901 -0.0001 0.0001 -0.1504044378 -0.1430805707 -0.0001 0.001 -0.1515489463 -0.1509531237 -0.0001 0.9 -0.1516352818 -0.1510503917 -0.001 0.0000001 -0.1493350787 -0.1379681079 -0.001 0.000001 -0.1494666728 -0.1385696229 -0.001 0.00001 -0.1496091217 -0.1394166011 -0.001 0.0001 -0.1505379950 -0.1430821330 -0.001 0.001 -0.1516839579 -0.1509569898 -0.001 0.9 -0.1517684307 -0.1510538021 diff --git a/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..018d359 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1399272966 +0.000001 0.000001 -0.1404401885 +0.000001 0.00001 -0.1411851710 +0.000001 0.0001 -0.1441826694 +0.000001 0.001 -0.1510385739 diff --git a/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ index 91d7bb5..5d0b32f 100644 --- a/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1564445059 -0.1445941505 -0.0000001 0.000001 -0.1565868004 -0.1453579769 -0.0000001 0.00001 -0.1566859326 -0.1461793423 -0.0000001 0.0001 -0.1578538570 -0.1506643516 -0.0000001 0.001 -0.1591329582 -0.1602174196 -0.0000001 0.9 -0.1592559898 -0.1603392410 0.000001 0.0000001 -0.1564455293 -0.1445922367 0.000001 0.000001 -0.1565879177 -0.1453560648 0.000001 0.00001 -0.1566871729 -0.1461774313 0.000001 0.0001 -0.1578551474 -0.1506624453 0.000001 0.001 -0.1591342765 -0.1602156111 -0.000001 0.9 -0.1592572259 -0.1603374084 -0.00001 0.0000001 -0.1564636910 -0.1445927865 -0.00001 0.000001 -0.1566061858 -0.1453566260 -0.00001 0.00001 -0.1567055860 -0.1461780134 -0.00001 0.0001 -0.1578735389 -0.1506629911 -0.00001 0.001 -0.1591528018 -0.1602163900 -0.00001 0.9 -0.1592757395 -0.1603382207 -0.0001 0.0000001 -0.1565582811 -0.1446014884 -0.0001 0.000001 -0.1567009521 -0.1453654435 -0.0001 0.00001 -0.1568004462 -0.1461869304 -0.0001 0.0001 -0.1579671776 -0.1506723076 -0.0001 0.001 -0.1592467275 -0.1602279115 -0.0001 0.9 -0.1593679561 -0.1603492689 -0.001 0.0000001 -0.1567287769 -0.1445979117 -0.001 0.000001 -0.1568721743 -0.1453620004 -0.001 0.00001 -0.1569723080 -0.1461836262 -0.001 0.0001 -0.1581401842 -0.1506694937 -0.001 0.001 -0.1594225077 -0.1602278632 -0.001 0.9 -0.1595421453 -0.1603489406 diff --git a/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..b341de0 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1468788987 +0.000001 0.000001 -0.1475439842 +0.000001 0.00001 -0.1483014539 +0.000001 0.0001 -0.1519329856 +0.000001 0.001 -0.1603374084 diff --git a/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ index 1ad2135..d8f5594 100644 --- a/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0719235174 -0.0647033046 -0.0000001 0.000001 -0.0719352312 -0.0647602668 -0.0000001 0.00001 -0.0719766833 -0.0650172857 -0.0000001 0.0001 -0.0721535553 -0.0657902693 -0.0000001 0.001 -0.0729798740 -0.0697444499 -0.0000001 0.9 -0.0731380911 -0.0698737030 0.000001 0.0000001 -0.0719231640 -0.0647030704 0.000001 0.000001 -0.0719349010 -0.0647600330 0.000001 0.00001 -0.0719764479 -0.0650170523 0.000001 0.0001 -0.0721533821 -0.0657900423 0.000001 0.001 -0.0729796954 -0.0697442528 -0.000001 0.9 -0.0731379298 -0.0698735068 -0.00001 0.0000001 -0.0719245339 -0.0647036102 -0.00001 0.000001 -0.0719362477 -0.0647605722 -0.00001 0.00001 -0.0719777227 -0.0650175932 -0.00001 0.0001 -0.0721545940 -0.0657905904 -0.00001 0.001 -0.0729806583 -0.0697447187 -0.00001 0.9 -0.0731390345 -0.0698740466 -0.0001 0.0000001 -0.0719497389 -0.0647061800 -0.0001 0.000001 -0.0719614973 -0.0647631432 -0.0001 0.00001 -0.0720032111 -0.0650201758 -0.0001 0.0001 -0.0721801874 -0.0657932147 -0.0001 0.001 -0.0730068954 -0.0697477946 -0.0001 0.9 -0.0731653815 -0.0698772208 -0.001 0.0000001 -0.0720518744 -0.0647233235 -0.001 0.000001 -0.0720638231 -0.0647802921 -0.001 0.00001 -0.0721064402 -0.0650374153 -0.001 0.0001 -0.0722838648 -0.0658105823 -0.001 0.001 -0.0731108055 -0.0697660831 -0.001 0.9 -0.0732697021 -0.0698961094 diff --git a/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..ba4f3e4 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0656407184 +0.000001 0.000001 -0.0656866544 +0.000001 0.00001 -0.0659023155 +0.000001 0.0001 -0.0665712984 +0.000001 0.001 -0.0698735068 diff --git a/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ index 968a8fa..c73be08 100644 --- a/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0679241404 -0.0609818301 -0.0000001 0.000001 -0.0679438100 -0.0610436844 -0.0000001 0.00001 -0.0679786037 -0.0611941024 -0.0000001 0.0001 -0.0682395848 -0.0620489563 -0.0000001 0.001 -0.0690362696 -0.0657696541 -0.0000001 0.9 -0.0693894606 -0.0660517092 0.000001 0.0000001 -0.0679235861 -0.0609817255 0.000001 0.000001 -0.0679432561 -0.0610435799 0.000001 0.00001 -0.0679780547 -0.0611939982 0.000001 0.0001 -0.0682390433 -0.0620488558 0.000001 0.001 -0.0690356902 -0.0657695545 -0.000001 0.9 -0.0693888396 -0.0660516004 -0.00001 0.0000001 -0.0679235667 -0.0609807818 -0.00001 0.000001 -0.0679432379 -0.0610426365 -0.00001 0.00001 -0.0679780523 -0.0611930573 -0.00001 0.0001 -0.0682390818 -0.0620479192 -0.00001 0.001 -0.0690357843 -0.0657686754 -0.00001 0.9 -0.0693888074 -0.0660506637 -0.0001 0.0000001 -0.0679340261 -0.0609856676 -0.0001 0.000001 -0.0679537224 -0.0610475158 -0.0001 0.00001 -0.0679886260 -0.0611979278 -0.0001 0.0001 -0.0682499823 -0.0620527349 -0.0001 0.001 -0.0690468566 -0.0657729310 -0.0001 0.9 -0.0694010251 -0.0660553074 -0.001 0.0000001 -0.0680843026 -0.0609979866 -0.001 0.000001 -0.0681041535 -0.0610598503 -0.001 0.00001 -0.0681397616 -0.0612103066 -0.001 0.0001 -0.0684018438 -0.0620649268 -0.001 0.001 -0.0692024567 -0.0657885151 -0.001 0.9 -0.0695554846 -0.0660705544 diff --git a/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..2f9c2f9 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0620555375 +0.000001 0.000001 -0.0621052475 +0.000001 0.00001 -0.0622290383 +0.000001 0.0001 -0.0629351178 +0.000001 0.001 -0.0660516004 diff --git a/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ index dc2834c..000e827 100644 --- a/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.4058974159 -0.4469277499 -0.0000001 0.000001 -0.4059745231 -0.4475429757 -0.0000001 0.00001 -0.4060142665 -0.4482935178 -0.0000001 0.0001 -0.4064424139 -0.4507790826 -0.0000001 0.001 -0.4073527274 -0.4585404702 -0.0000001 0.9 -0.4076488114 -0.4588594479 0.000001 0.0000001 -0.4059048743 -0.4469295126 0.000001 0.000001 -0.4059820319 -0.4475447425 0.000001 0.00001 -0.4060218693 -0.4482952879 0.000001 0.0001 -0.4064500632 -0.4507808451 0.000001 0.001 -0.4073603984 -0.4585422987 -0.000001 0.9 -0.4076564007 -0.4588612502 -0.00001 0.0000001 -0.4059286107 -0.4469343157 -0.00001 0.000001 -0.4060057907 -0.4475495470 -0.00001 0.00001 -0.4060456698 -0.4483000907 -0.00001 0.0001 -0.4064738738 -0.4507855763 -0.00001 0.001 -0.4073843756 -0.4585470830 -0.00001 0.9 -0.4076803217 -0.4588660539 -0.0001 0.0000001 -0.4059921926 -0.4469403712 -0.0001 0.000001 -0.4060695720 -0.4475556581 -0.0001 0.00001 -0.4061098254 -0.4483062526 -0.0001 0.0001 -0.4065379126 -0.4507917247 -0.0001 0.001 -0.4074488553 -0.4585542395 -0.0001 0.9 -0.4077442718 -0.4588731737 -0.001 0.0000001 -0.4061078153 -0.4469663829 -0.001 0.000001 -0.4061853791 -0.4475817520 -0.001 0.00001 -0.4062259211 -0.4483324564 -0.001 0.0001 -0.4066539183 -0.4508180671 -0.001 0.001 -0.4075654716 -0.4585822475 -0.001 0.9 -0.4078582264 -0.4589003986 diff --git a/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..9fdfcab --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4485292065 +0.000001 0.000001 -0.4490864011 +0.000001 0.00001 -0.4498109629 +0.000001 0.0001 -0.4519687826 +0.000001 0.001 -0.4588612502 diff --git a/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ index 01e82d8..f2dbc1c 100644 --- a/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0753491801 -0.0684836806 -0.0000001 0.000001 -0.0753785913 -0.0685983374 -0.0000001 0.00001 -0.0754155939 -0.0688504761 -0.0000001 0.0001 -0.0757022952 -0.0699866240 -0.0000001 0.001 -0.0766267748 -0.0743407902 -0.0000001 0.9 -0.0769932222 -0.0746471460 0.000001 0.0000001 -0.0753493233 -0.0684833836 0.000001 0.000001 -0.0753787450 -0.0685980412 0.000001 0.00001 -0.0754157974 -0.0688501813 0.000001 0.0001 -0.0757025776 -0.0699863364 0.000001 0.001 -0.0766270525 -0.0743405373 -0.000001 0.9 -0.0769934608 -0.0746468783 -0.00001 0.0000001 -0.0753474080 -0.0684825201 -0.00001 0.000001 -0.0753768158 -0.0685971778 -0.00001 0.00001 -0.0754138313 -0.0688493226 -0.00001 0.0001 -0.0757005693 -0.0699854856 -0.00001 0.001 -0.0766248374 -0.0743396356 -0.00001 0.9 -0.0769911136 -0.0746459417 -0.0001 0.0000001 -0.0753735400 -0.0684873885 -0.0001 0.000001 -0.0754030239 -0.0686020508 -0.0001 0.00001 -0.0754403966 -0.0688542123 -0.0001 0.0001 -0.0757275956 -0.0699904007 -0.0001 0.001 -0.0766521943 -0.0743448103 -0.0001 0.9 -0.0770187959 -0.0746512788 -0.001 0.0000001 -0.0755396965 -0.0685055044 -0.001 0.000001 -0.0755693791 -0.0686201747 -0.001 0.00001 -0.0756074003 -0.0688723476 -0.001 0.0001 -0.0758954854 -0.0700084982 -0.001 0.001 -0.0768238007 -0.0743651354 -0.001 0.9 -0.0771902701 -0.0746717648 diff --git a/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..9073708 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0697899004 +0.000001 0.000001 -0.0698830529 +0.000001 0.00001 -0.0700994179 +0.000001 0.0001 -0.0710401470 +0.000001 0.001 -0.0746468783 diff --git a/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ index 9c6de07..c803dc2 100644 --- a/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0811618991 -0.0741960751 -0.0000001 0.000001 -0.0812051875 -0.0743976097 -0.0000001 0.00001 -0.0812225555 -0.0747683432 -0.0000001 0.0001 -0.0815610592 -0.0760480029 -0.0000001 0.001 -0.0826589889 -0.0812566190 -0.0000001 0.9 -0.0829219993 -0.0814768593 0.000001 0.0000001 -0.0811602058 -0.0741946673 0.000001 0.000001 -0.0812035622 -0.0743962067 0.000001 0.00001 -0.0812212211 -0.0747669370 0.000001 0.0001 -0.0815597727 -0.0760466128 0.000001 0.001 -0.0826578349 -0.0812554339 -0.000001 0.9 -0.0829206875 -0.0814756074 -0.00001 0.0000001 -0.0811538745 -0.0741943413 -0.00001 0.000001 -0.0811972065 -0.0743958733 -0.00001 0.00001 -0.0812148486 -0.0747666026 -0.00001 0.0001 -0.0815534451 -0.0760462477 -0.00001 0.001 -0.0826510729 -0.0812547736 -0.00001 0.9 -0.0829141783 -0.0814750238 -0.0001 0.0000001 -0.0811823717 -0.0741973408 -0.0001 0.000001 -0.0812257653 -0.0743988862 -0.0001 0.00001 -0.0812437277 -0.0747696339 -0.0001 0.0001 -0.0815820075 -0.0760493003 -0.0001 0.001 -0.0826801904 -0.0812583746 -0.0001 0.9 -0.0829428677 -0.0814785470 -0.001 0.0000001 -0.0813004316 -0.0742166473 -0.001 0.000001 -0.0813440986 -0.0744181555 -0.001 0.00001 -0.0813634351 -0.0747889052 -0.001 0.0001 -0.0817018231 -0.0760683883 -0.001 0.001 -0.0828005700 -0.0812767284 -0.001 0.9 -0.0830647673 -0.0814977534 diff --git a/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..35d1bec --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0756261967 +0.000001 0.000001 -0.0757925876 +0.000001 0.00001 -0.0761204204 +0.000001 0.0001 -0.0771883810 +0.000001 0.001 -0.0814756074 diff --git a/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ index 4395581..9104d0f 100644 --- a/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0654696362 -0.0580238099 -0.0000001 0.000001 -0.0654757928 -0.0580454762 -0.0000001 0.00001 -0.0655152465 -0.0581718751 -0.0000001 0.0001 -0.0656176949 -0.0586087143 -0.0000001 0.001 -0.0663787647 -0.0614750066 -0.0000001 0.9 -0.0667190040 -0.0617787020 0.000001 0.0000001 -0.0654698180 -0.0580238276 0.000001 0.000001 -0.0654759786 -0.0580454938 0.000001 0.00001 -0.0655154415 -0.0581718929 0.000001 0.0001 -0.0656179152 -0.0586087322 0.000001 0.001 -0.0663789909 -0.0614750238 -0.000001 0.9 -0.0667192480 -0.0617787252 -0.00001 0.0000001 -0.0654712144 -0.0580241759 -0.00001 0.000001 -0.0654773804 -0.0580458421 -0.00001 0.00001 -0.0655168572 -0.0581722415 -0.00001 0.0001 -0.0656193668 -0.0586090816 -0.00001 0.001 -0.0663803052 -0.0614753297 -0.00001 0.9 -0.0667206981 -0.0617790718 -0.0001 0.0000001 -0.0654959591 -0.0580273993 -0.0001 0.000001 -0.0655021394 -0.0580490646 -0.0001 0.00001 -0.0655416600 -0.0581754634 -0.0001 0.0001 -0.0656443175 -0.0586123166 -0.0001 0.001 -0.0664056726 -0.0614787039 -0.0001 0.9 -0.0667464443 -0.0617826110 -0.001 0.0000001 -0.0655994446 -0.0580412797 -0.001 0.000001 -0.0656056819 -0.0580629581 -0.001 0.00001 -0.0656454460 -0.0581894535 -0.001 0.0001 -0.0657485072 -0.0586265100 -0.001 0.001 -0.0665125889 -0.0614953878 -0.001 0.9 -0.0668530503 -0.0617993712 diff --git a/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..89a5e23 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0589426537 +0.000001 0.000001 -0.0589593265 +0.000001 0.00001 -0.0590605833 +0.000001 0.0001 -0.0594273399 +0.000001 0.001 -0.0617787252 diff --git a/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ index 065b47d..f886065 100644 --- a/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1463989102 -0.1370019996 -0.0000001 0.000001 -0.1464517561 -0.1372344741 -0.0000001 0.00001 -0.1465359439 -0.1377154173 -0.0000001 0.0001 -0.1469465451 -0.1396575093 -0.0000001 0.001 -0.1481564756 -0.1463922104 -0.0000001 0.9 -0.1482240768 -0.1465235114 0.000001 0.0000001 -0.1464011530 -0.1370019245 0.000001 0.000001 -0.1464539996 -0.1372344011 0.000001 0.00001 -0.1465381870 -0.1377153475 0.000001 0.0001 -0.1469487943 -0.1396574549 0.000001 0.001 -0.1481587539 -0.1463922473 -0.000001 0.9 -0.1482263076 -0.1465235318 -0.00001 0.0000001 -0.1464200580 -0.1370043044 -0.00001 0.000001 -0.1464729185 -0.1372367803 -0.00001 0.00001 -0.1465571462 -0.1377177474 -0.00001 0.0001 -0.1469678741 -0.1396598564 -0.00001 0.001 -0.1481782321 -0.1463947674 -0.00001 0.9 -0.1482459647 -0.1465262016 -0.0001 0.0000001 -0.1465035890 -0.1370162059 -0.0001 0.000001 -0.1465565156 -0.1372486591 -0.0001 0.00001 -0.1466409470 -0.1377296809 -0.0001 0.0001 -0.1470523720 -0.1396717310 -0.0001 0.001 -0.1482647356 -0.1464068616 -0.0001 0.9 -0.1483336054 -0.1465390264 -0.001 0.0000001 -0.1466604988 -0.1370396549 -0.001 0.000001 -0.1467133885 -0.1372721867 -0.001 0.00001 -0.1467977143 -0.1377533247 -0.001 0.0001 -0.1472090375 -0.1396960744 -0.001 0.001 -0.1484222129 -0.1464346345 -0.001 0.9 -0.1484893108 -0.1465661535 diff --git a/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..f5ea2e1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1385495070 +0.000001 0.000001 -0.1387468694 +0.000001 0.00001 -0.1391743228 +0.000001 0.0001 -0.1408329068 +0.000001 0.001 -0.1465235318 diff --git a/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ index 87a97c9..9e8840e 100644 --- a/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2648993232 -0.2623263131 -0.0000001 0.000001 -0.2649879154 -0.2630770386 -0.0000001 0.00001 -0.2650039264 -0.2637978052 -0.0000001 0.0001 -0.2656301650 -0.2682147416 -0.0000001 0.001 -0.2667635505 -0.2776769473 -0.0000001 0.9 -0.2667407589 -0.2777630022 0.000001 0.0000001 -0.2649054642 -0.2623258175 0.000001 0.000001 -0.2649940407 -0.2630765434 0.000001 0.00001 -0.2650100406 -0.2637973105 0.000001 0.0001 -0.2656362678 -0.2682143577 0.000001 0.001 -0.2667695050 -0.2776765143 -0.000001 0.9 -0.2667465949 -0.2777625070 -0.00001 0.0000001 -0.2649451575 -0.2623309896 -0.00001 0.000001 -0.2650337384 -0.2630817025 -0.00001 0.00001 -0.2650498281 -0.2638025352 -0.00001 0.0001 -0.2656763217 -0.2682199309 -0.00001 0.001 -0.2668094306 -0.2776813621 -0.00001 0.9 -0.2667865072 -0.2777673717 -0.0001 0.0000001 -0.2650046773 -0.2623371354 -0.0001 0.000001 -0.2650932449 -0.2630877941 -0.0001 0.00001 -0.2651093972 -0.2638086495 -0.0001 0.0001 -0.2657360452 -0.2682262513 -0.0001 0.001 -0.2668691348 -0.2776871462 -0.0001 0.9 -0.2668457886 -0.2777727205 -0.001 0.0000001 -0.2651223325 -0.2623283683 -0.001 0.000001 -0.2652107177 -0.2630789878 -0.001 0.00001 -0.2652268229 -0.2637998266 -0.001 0.0001 -0.2658537512 -0.2682191530 -0.001 0.001 -0.2669849530 -0.2776786044 -0.001 0.9 -0.2669596581 -0.2777630299 diff --git a/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..ae44e8b --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2643193710 +0.000001 0.000001 -0.2649892066 +0.000001 0.00001 -0.2656991276 +0.000001 0.0001 -0.2694856968 +0.000001 0.001 -0.2777625070 diff --git a/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ index aab513f..d35c8d4 100644 --- a/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1637504572 -0.1588253810 -0.0000001 0.000001 -0.1637948022 -0.1590740210 -0.0000001 0.00001 -0.1638313079 -0.1594592371 -0.0000001 0.0001 -0.1641555363 -0.1613060659 -0.0000001 0.001 -0.1651607043 -0.1678918330 -0.0000001 0.9 -0.1652389156 -0.1680811508 0.000001 0.0000001 -0.1637541342 -0.1588258594 0.000001 0.000001 -0.1637984822 -0.1590744999 0.000001 0.00001 -0.1638349885 -0.1594597165 0.000001 0.0001 -0.1641592273 -0.1613065490 0.000001 0.001 -0.1651644052 -0.1678923357 -0.000001 0.9 -0.1652426296 -0.1680816653 -0.00001 0.0000001 -0.1637800280 -0.1588310532 -0.00001 0.000001 -0.1638243889 -0.1590796943 -0.00001 0.00001 -0.1638609307 -0.1594649435 -0.00001 0.0001 -0.1641852410 -0.1613118139 -0.00001 0.001 -0.1651905921 -0.1678976664 -0.00001 0.9 -0.1652688499 -0.1680870757 -0.0001 0.0000001 -0.1638488682 -0.1588439788 -0.0001 0.000001 -0.1638932544 -0.1590925945 -0.0001 0.00001 -0.1639298310 -0.1594778147 -0.0001 0.0001 -0.1642543742 -0.1613245672 -0.0001 0.001 -0.1652604255 -0.1679098380 -0.0001 0.9 -0.1653393263 -0.1680997148 -0.001 0.0000001 -0.1639179903 -0.1588519693 -0.001 0.000001 -0.1639623434 -0.1591006039 -0.001 0.00001 -0.1639988389 -0.1594858413 -0.001 0.0001 -0.1643232674 -0.1613329164 -0.001 0.001 -0.1653279129 -0.1679179600 -0.001 0.9 -0.1654076984 -0.1681081481 diff --git a/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..92a094f --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1602641049 +0.000001 0.000001 -0.1604787191 +0.000001 0.00001 -0.1608397197 +0.000001 0.0001 -0.1624279465 +0.000001 0.001 -0.1680816653 diff --git a/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ index 5bd676f..7d81d3f 100644 --- a/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.3735336173 -0.4095679987 -0.0000001 0.000001 -0.3735862929 -0.4098677156 -0.0000001 0.00001 -0.3736741863 -0.4105729628 -0.0000001 0.0001 -0.3737935289 -0.4118259118 -0.0000001 0.001 -0.3748041627 -0.4183619577 -0.0000001 0.9 -0.3748774837 -0.4185020809 0.000001 0.0000001 -0.3735377485 -0.4095684453 0.000001 0.000001 -0.3735904237 -0.4098681618 0.000001 0.00001 -0.3736783187 -0.4105734131 0.000001 0.0001 -0.3737976564 -0.4118263489 0.000001 0.001 -0.3748082961 -0.4183624251 -0.000001 0.9 -0.3748816371 -0.4185025707 -0.00001 0.0000001 -0.3735721344 -0.4095768269 -0.00001 0.000001 -0.3736248025 -0.4098765351 -0.00001 0.00001 -0.3737127219 -0.4105818139 -0.00001 0.0001 -0.3738320224 -0.4118346474 -0.00001 0.001 -0.3748428706 -0.4183709329 -0.00001 0.9 -0.3749162490 -0.4185111301 -0.0001 0.0000001 -0.3736218386 -0.4095878266 -0.0001 0.000001 -0.3736745347 -0.4098875182 -0.0001 0.00001 -0.3737625694 -0.4105928215 -0.0001 0.0001 -0.3738819887 -0.4118455755 -0.0001 0.001 -0.3748933870 -0.4183817369 -0.0001 0.9 -0.3749675251 -0.4185222425 -0.001 0.0000001 -0.3737816194 -0.4096453492 -0.001 0.000001 -0.3738342028 -0.4099449969 -0.001 0.00001 -0.3739220584 -0.4106502831 -0.001 0.0001 -0.3740407884 -0.4119023509 -0.001 0.001 -0.3750517056 -0.4184397170 -0.001 0.9 -0.3751263217 -0.4185803392 diff --git a/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..76ef66a --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4107409150 +0.000001 0.000001 -0.4110062386 +0.000001 0.00001 -0.4116517546 +0.000001 0.0001 -0.4128472414 +0.000001 0.001 -0.4185025707 diff --git a/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ index 0815f55..b3f3b20 100644 --- a/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0580171519 -0.0502251709 -0.0000001 0.000001 -0.0580188643 -0.0502311959 -0.0000001 0.00001 -0.0580551228 -0.0502895248 -0.0000001 0.0001 -0.0580811357 -0.0503598218 -0.0000001 0.001 -0.0586185955 -0.0524703314 -0.0000001 0.9 -0.0592811260 -0.0529692415 0.000001 0.0000001 -0.0580165906 -0.0502250228 0.000001 0.000001 -0.0580183030 -0.0502310479 0.000001 0.00001 -0.0580545614 -0.0502893770 0.000001 0.0001 -0.0580805746 -0.0503596736 0.000001 0.001 -0.0586180202 -0.0524701812 -0.000001 0.9 -0.0592805429 -0.0529690909 -0.00001 0.0000001 -0.0580165682 -0.0502250483 -0.00001 0.000001 -0.0580182806 -0.0502310733 -0.00001 0.00001 -0.0580545415 -0.0502894026 -0.00001 0.0001 -0.0580805644 -0.0503597011 -0.00001 0.001 -0.0586179882 -0.0524701717 -0.00001 0.9 -0.0592805484 -0.0529690802 -0.0001 0.0000001 -0.0580262242 -0.0502268908 -0.0001 0.000001 -0.0580279378 -0.0502329159 -0.0001 0.00001 -0.0580642096 -0.0502912436 -0.0001 0.0001 -0.0580902678 -0.0503615511 -0.0001 0.001 -0.0586279337 -0.0524720536 -0.0001 0.9 -0.0592908204 -0.0529709926 -0.001 0.0000001 -0.0580880762 -0.0502311520 -0.001 0.000001 -0.0580897908 -0.0502371820 -0.001 0.00001 -0.0581261109 -0.0502955382 -0.001 0.0001 -0.0581518736 -0.0503657765 -0.001 0.001 -0.0586915699 -0.0524786545 -0.001 0.9 -0.0593558182 -0.0529779971 diff --git a/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..686afaf --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0510701744 +0.000001 0.000001 -0.0510753406 +0.000001 0.00001 -0.0511131913 +0.000001 0.0001 -0.0511690596 +0.000001 0.001 -0.0529690909 diff --git a/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ index e409776..eede3fa 100644 --- a/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.6565134322 -0.7505629494 -0.0000001 0.000001 -0.6565453251 -0.7511463312 -0.0000001 0.00001 -0.6564980423 -0.7516975951 -0.0000001 0.0001 -0.6562641885 -0.7519268159 -0.0000001 0.001 -0.6569503105 -0.7612261045 -0.0000001 0.9 -0.6571371122 -0.7615272035 0.000001 0.0000001 -0.6565264824 -0.7505685991 0.000001 0.000001 -0.6565583816 -0.7511519721 0.000001 0.00001 -0.6565111087 -0.7517032378 0.000001 0.0001 -0.6562772636 -0.7519324432 0.000001 0.001 -0.6569634595 -0.7612316279 -0.000001 0.9 -0.6571502857 -0.7615327358 -0.00001 0.0000001 -0.6565568634 -0.7505768326 -0.00001 0.000001 -0.6565887722 -0.7511601868 -0.00001 0.00001 -0.6565415242 -0.7517114736 -0.00001 0.0001 -0.6563076802 -0.7519406138 -0.00001 0.001 -0.6569940598 -0.7612396068 -0.00001 0.9 -0.6571808875 -0.7615407684 -0.0001 0.0000001 -0.6565953386 -0.7505923532 -0.0001 0.000001 -0.6566272462 -0.7511756709 -0.0001 0.00001 -0.6565800017 -0.7517269570 -0.0001 0.0001 -0.6563461678 -0.7519560256 -0.0001 0.001 -0.6570324743 -0.7612544449 -0.0001 0.9 -0.6572191333 -0.7615555485 -0.001 0.0000001 -0.6567212027 -0.7506490927 -0.001 0.000001 -0.6567530630 -0.7512322855 -0.001 0.00001 -0.6567057794 -0.7517836020 -0.001 0.0001 -0.6564718807 -0.7520124519 -0.001 0.001 -0.6571585824 -0.7613101420 -0.001 0.9 -0.6573440824 -0.7616108509 diff --git a/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..36ed280 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.7514965873 +0.000001 0.000001 -0.7520406055 +0.000001 0.00001 -0.7526154812 +0.000001 0.0001 -0.7530450998 +0.000001 0.001 -0.7615327358 diff --git a/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ index 99f299c..6187058 100644 --- a/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.4430460937 -0.4933221414 -0.0000001 0.000001 -0.4430671791 -0.4937223777 -0.0000001 0.00001 -0.4430440848 -0.4942231314 -0.0000001 0.0001 -0.4429211022 -0.4955665312 -0.0000001 0.001 -0.4438284210 -0.5038170431 -0.0000001 0.9 -0.4439167031 -0.5039927581 0.000001 0.0000001 -0.4430537468 -0.4933241062 0.000001 0.000001 -0.4430748341 -0.4937243397 0.000001 0.00001 -0.4430517456 -0.4942250949 0.000001 0.0001 -0.4429287841 -0.4955685064 0.000001 0.001 -0.4438361248 -0.5038189349 -0.000001 0.9 -0.4439243666 -0.5039946223 -0.00001 0.0000001 -0.4430733859 -0.4933278324 -0.00001 0.000001 -0.4430944841 -0.4937280622 -0.00001 0.00001 -0.4430714208 -0.4942288301 -0.00001 0.0001 -0.4429485223 -0.4955722828 -0.00001 0.001 -0.4438560001 -0.5038225362 -0.00001 0.9 -0.4439441673 -0.5039982120 -0.0001 0.0000001 -0.4431313983 -0.4933381648 -0.0001 0.000001 -0.4431525188 -0.4937383782 -0.0001 0.00001 -0.4431295153 -0.4942391708 -0.0001 0.0001 -0.4430068242 -0.4955827558 -0.0001 0.001 -0.4439144227 -0.5038322596 -0.0001 0.9 -0.4440023843 -0.5040078328 -0.001 0.0000001 -0.4432339987 -0.4933548177 -0.001 0.000001 -0.4432551079 -0.4937549854 -0.001 0.00001 -0.4432321226 -0.4942558161 -0.001 0.0001 -0.4431096465 -0.4955996301 -0.001 0.001 -0.4440171021 -0.5038477381 -0.001 0.9 -0.4441032357 -0.5040221136 diff --git a/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..a3433e5 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4945387462 +0.000001 0.000001 -0.4949079490 +0.000001 0.00001 -0.4954111163 +0.000001 0.0001 -0.4968002877 +0.000001 0.001 -0.5039946223 diff --git a/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ index 8757594..a0a8da6 100644 --- a/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.4238876521 -0.4698319643 -0.0000001 0.000001 -0.4239253598 -0.4702665935 -0.0000001 0.00001 -0.4239034606 -0.4707525264 -0.0000001 0.0001 -0.4237889368 -0.4716836499 -0.0000001 0.001 -0.4247686182 -0.4808490732 -0.0000001 0.9 -0.4249119865 -0.4810697721 0.000001 0.0000001 -0.4238968035 -0.4698345474 0.000001 0.000001 -0.4239345144 -0.4702691798 0.000001 0.00001 -0.4239126167 -0.4707551176 0.000001 0.0001 -0.4237981082 -0.4716862569 0.000001 0.001 -0.4247778546 -0.4808517618 -0.000001 0.9 -0.4249211877 -0.4810724427 -0.00001 0.0000001 -0.4239210054 -0.4698398099 -0.00001 0.000001 -0.4239587283 -0.4702744425 -0.00001 0.00001 -0.4239368518 -0.4707604020 -0.00001 0.0001 -0.4238223997 -0.4716915632 -0.00001 0.001 -0.4248023579 -0.4808570857 -0.00001 0.9 -0.4249456596 -0.4810777838 -0.0001 0.0000001 -0.4239640182 -0.4698454174 -0.0001 0.000001 -0.4240017755 -0.4702800677 -0.0001 0.00001 -0.4239799257 -0.4707660744 -0.0001 0.0001 -0.4238657155 -0.4716974268 -0.0001 0.001 -0.4248462116 -0.4808633058 -0.0001 0.9 -0.4249891842 -0.4810839314 -0.001 0.0000001 -0.4241187480 -0.4698828562 -0.001 0.000001 -0.4241565284 -0.4703175988 -0.001 0.00001 -0.4241346355 -0.4708036979 -0.001 0.0001 -0.4240204918 -0.4717354266 -0.001 0.001 -0.4250016532 -0.4809034072 -0.001 0.9 -0.4251434470 -0.4811234124 diff --git a/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..8e1ed0b --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4711296921 +0.000001 0.000001 -0.4715222673 +0.000001 0.00001 -0.4720162436 +0.000001 0.0001 -0.4730209438 +0.000001 0.001 -0.4810724427 diff --git a/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ index ebb3954..7f34bc9 100644 --- a/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.3242896775 -0.3700048773 -0.0000001 0.000001 -0.3242911072 -0.3700313780 -0.0000001 0.00001 -0.3243116791 -0.3702386155 -0.0000001 0.0001 -0.3243388431 -0.3704750456 -0.0000001 0.001 -0.3243366490 -0.3733206323 -0.0000001 0.9 -0.3249918254 -0.3739345990 0.000001 0.0000001 -0.3242899900 -0.3700048905 0.000001 0.000001 -0.3242914197 -0.3700313910 0.000001 0.00001 -0.3243119911 -0.3702386286 0.000001 0.0001 -0.3243391541 -0.3704750576 0.000001 0.001 -0.3243369577 -0.3733206415 -0.000001 0.9 -0.3249921243 -0.3739346084 -0.00001 0.0000001 -0.3243087008 -0.3700119151 -0.00001 0.000001 -0.3243101321 -0.3700384159 -0.00001 0.00001 -0.3243307176 -0.3702456605 -0.00001 0.0001 -0.3243578766 -0.3704820888 -0.00001 0.001 -0.3243559355 -0.3733278960 -0.00001 0.9 -0.3250112300 -0.3739418968 -0.0001 0.0000001 -0.3243141556 -0.3700128987 -0.0001 0.000001 -0.3243155867 -0.3700393989 -0.0001 0.00001 -0.3243361698 -0.3702466432 -0.0001 0.0001 -0.3243633250 -0.3704830668 -0.0001 0.001 -0.3243612899 -0.3733287637 -0.0001 0.9 -0.3250166559 -0.3739428183 -0.001 0.0000001 -0.3243542960 -0.3700246138 -0.001 0.000001 -0.3243557263 -0.3700511075 -0.001 0.00001 -0.3243762670 -0.3702583330 -0.001 0.0001 -0.3244032979 -0.3704946222 -0.001 0.001 -0.3244020865 -0.3733406060 -0.001 0.9 -0.3250552574 -0.3739542784 diff --git a/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..272731b --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3708028390 +0.000001 0.000001 -0.3708274752 +0.000001 0.00001 -0.3710132712 +0.000001 0.0001 -0.3712282180 +0.000001 0.001 -0.3739346084 diff --git a/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ index 32654e9..b52054e 100644 --- a/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2286495531 -0.2345767362 -0.0000001 0.000001 -0.2286755031 -0.2348906237 -0.0000001 0.00001 -0.2286801265 -0.2352670294 -0.0000001 0.0001 -0.2288158700 -0.2379190348 -0.0000001 0.001 -0.2294038628 -0.2451679029 -0.0000001 0.9 -0.2296536616 -0.2453558522 0.000001 0.0000001 -0.2286541301 -0.2345770764 0.000001 0.000001 -0.2286800810 -0.2348909623 0.000001 0.00001 -0.2286847065 -0.2352673644 0.000001 0.0001 -0.2288204845 -0.2379194208 0.000001 0.001 -0.2294085016 -0.2451682580 -0.000001 0.9 -0.2296582261 -0.2453561465 -0.00001 0.0000001 -0.2286564130 -0.2345745033 -0.00001 0.000001 -0.2286823567 -0.2348883803 -0.00001 0.00001 -0.2286869778 -0.2352647811 -0.00001 0.0001 -0.2288227194 -0.2379168376 -0.00001 0.001 -0.2294106506 -0.2451657049 -0.00001 0.9 -0.2296600282 -0.2453532836 -0.0001 0.0000001 -0.2286950376 -0.2345882653 -0.0001 0.000001 -0.2287209992 -0.2349021331 -0.0001 0.00001 -0.2287256396 -0.2352784958 -0.0001 0.0001 -0.2288616306 -0.2379307240 -0.0001 0.001 -0.2294498201 -0.2451789656 -0.0001 0.9 -0.2296995238 -0.2453667754 -0.001 0.0000001 -0.2288391619 -0.2346085838 -0.001 0.000001 -0.2288651607 -0.2349224077 -0.001 0.00001 -0.2288698677 -0.2352986817 -0.001 0.0001 -0.2290067884 -0.2379521355 -0.001 0.001 -0.2295965565 -0.2451998047 -0.001 0.9 -0.2298441556 -0.2453864831 diff --git a/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..3fd84f8 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2359191530 +0.000001 0.000001 -0.2361993320 +0.000001 0.00001 -0.2365614145 +0.000001 0.0001 -0.2389907296 +0.000001 0.001 -0.2453561465 diff --git a/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ index 4175cd4..327546e 100644 --- a/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1112849433 -0.1133252610 -0.0000001 0.000001 -0.1112906288 -0.1133745697 -0.0000001 0.00001 -0.1112928365 -0.1134206897 -0.0000001 0.0001 -0.1113037216 -0.1139519593 -0.0000001 0.001 -0.1113955383 -0.1172591557 -0.0000001 0.9 -0.1122099683 -0.1179475340 0.000001 0.0000001 -0.1112863483 -0.1133256024 0.000001 0.000001 -0.1112920339 -0.1133749112 0.000001 0.00001 -0.1112942415 -0.1134210311 0.000001 0.0001 -0.1113051261 -0.1139523029 0.000001 0.001 -0.1113969601 -0.1172595220 -0.000001 0.9 -0.1122113833 -0.1179478985 -0.00001 0.0000001 -0.1112906510 -0.1133263382 -0.00001 0.000001 -0.1112963373 -0.1133756478 -0.00001 0.00001 -0.1112985448 -0.1134217674 -0.00001 0.0001 -0.1113094302 -0.1139530563 -0.00001 0.001 -0.1114013684 -0.1172603978 -0.00001 0.9 -0.1122157235 -0.1179487521 -0.0001 0.0000001 -0.1112890488 -0.1133261558 -0.0001 0.000001 -0.1112947335 -0.1133754634 -0.0001 0.00001 -0.1112969399 -0.1134215802 -0.0001 0.0001 -0.1113078071 -0.1139528165 -0.0001 0.001 -0.1113995887 -0.1172599929 -0.0001 0.9 -0.1122139677 -0.1179483085 -0.001 0.0000001 -0.1113855537 -0.1133412755 -0.001 0.000001 -0.1113912443 -0.1133906049 -0.001 0.00001 -0.1113934625 -0.1134367370 -0.001 0.0001 -0.1114040793 -0.1139679849 -0.001 0.001 -0.1114959617 -0.1172770474 -0.001 0.9 -0.1123112319 -0.1179653797 diff --git a/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..2804afe --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1143721698 +0.000001 0.000001 -0.1144145910 +0.000001 0.00001 -0.1144591337 +0.000001 0.0001 -0.1149659793 +0.000001 0.001 -0.1179478985 diff --git a/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ index fc0ce81..4570e70 100644 --- a/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1723549937 -0.1667345332 -0.0000001 0.000001 -0.1724232462 -0.1671666047 -0.0000001 0.00001 -0.1724791656 -0.1677096576 -0.0000001 0.0001 -0.1730289523 -0.1705992782 -0.0000001 0.001 -0.1741749692 -0.1783522784 -0.0000001 0.9 -0.1742526841 -0.1784648723 0.000001 0.0000001 -0.1723590962 -0.1667343514 0.000001 0.000001 -0.1724273659 -0.1671664248 0.000001 0.00001 -0.1724833074 -0.1677094792 0.000001 0.0001 -0.1730330851 -0.1705991101 0.000001 0.001 -0.1741791182 -0.1783521855 -0.000001 0.9 -0.1742567196 -0.1784647358 -0.00001 0.0000001 -0.1723744185 -0.1667362188 -0.00001 0.000001 -0.1724427982 -0.1671682925 -0.00001 0.00001 -0.1724989007 -0.1677113654 -0.00001 0.0001 -0.1730488084 -0.1706010267 -0.00001 0.001 -0.1741950329 -0.1783541180 -0.00001 0.9 -0.1742726539 -0.1784667118 -0.0001 0.0000001 -0.1724370001 -0.1667425540 -0.0001 0.000001 -0.1725055022 -0.1671746408 -0.0001 0.00001 -0.1725617686 -0.1677177177 -0.0001 0.0001 -0.1731115380 -0.1706073851 -0.0001 0.001 -0.1742584113 -0.1783612760 -0.0001 0.9 -0.1743354158 -0.1784736388 -0.001 0.0000001 -0.1725357363 -0.1667418254 -0.001 0.000001 -0.1726044845 -0.1671739461 -0.001 0.00001 -0.1726610623 -0.1677170660 -0.001 0.0001 -0.1732111160 -0.1706072459 -0.001 0.001 -0.1743588058 -0.1783629070 -0.001 0.9 -0.1744338970 -0.1784742993 diff --git a/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..67581c9 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1684769034 +0.000001 0.000001 -0.1688557388 +0.000001 0.00001 -0.1693625288 +0.000001 0.0001 -0.1718296150 +0.000001 0.001 -0.1784647358 diff --git a/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ index e617dc5..1ee1e31 100644 --- a/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2049381836 -0.2027925822 -0.0000001 0.000001 -0.2049807782 -0.2032510026 -0.0000001 0.00001 -0.2049306972 -0.2036760095 -0.0000001 0.0001 -0.2053469896 -0.2069172126 -0.0000001 0.001 -0.2063307653 -0.2163839483 -0.0000001 0.9 -0.2063242273 -0.2164005565 0.000001 0.0000001 -0.2049433452 -0.2027925507 0.000001 0.000001 -0.2049859524 -0.2032509722 0.000001 0.00001 -0.2049359167 -0.2036759737 0.000001 0.0001 -0.2053523037 -0.2069171911 0.000001 0.001 -0.2063360624 -0.2163839413 -0.000001 0.9 -0.2063294072 -0.2164004963 -0.00001 0.0000001 -0.2049656348 -0.2027961426 -0.00001 0.000001 -0.2050082968 -0.2032545688 -0.00001 0.00001 -0.2049584531 -0.2036795796 -0.00001 0.0001 -0.2053750967 -0.2069207506 -0.00001 0.001 -0.2063589933 -0.2163877889 -0.00001 0.9 -0.2063521701 -0.2164043351 -0.0001 0.0000001 -0.2050481962 -0.2028090565 -0.0001 0.000001 -0.2050909389 -0.2032675263 -0.0001 0.00001 -0.2050413804 -0.2036925363 -0.0001 0.0001 -0.2054588971 -0.2069341260 -0.0001 0.001 -0.2064430546 -0.2164030143 -0.0001 0.9 -0.2064350687 -0.2164188889 -0.001 0.0000001 -0.2052005959 -0.2028191328 -0.001 0.000001 -0.2052431549 -0.2032776013 -0.001 0.00001 -0.2051934247 -0.2037025330 -0.001 0.0001 -0.2056106338 -0.2069449239 -0.001 0.001 -0.2065935189 -0.2164146525 -0.001 0.9 -0.2065817984 -0.2164287880 diff --git a/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..8f01fa1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2043034224 +0.000001 0.000001 -0.2047211485 +0.000001 0.00001 -0.2051882698 +0.000001 0.0001 -0.2080284345 +0.000001 0.001 -0.2164004963 diff --git a/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ index 602ae15..bc0c122 100644 --- a/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1070318310 -0.1057276574 -0.0000001 0.000001 -0.1070464506 -0.1058243322 -0.0000001 0.00001 -0.1070625057 -0.1060377835 -0.0000001 0.0001 -0.1072856116 -0.1072990228 -0.0000001 0.001 -0.1076858806 -0.1115493283 -0.0000001 0.9 -0.1079802082 -0.1118523875 0.000001 0.0000001 -0.1070316967 -0.1057273547 0.000001 0.000001 -0.1070463292 -0.1058240301 0.000001 0.00001 -0.1070624961 -0.1060374802 0.000001 0.0001 -0.1072856939 -0.1072987342 0.000001 0.001 -0.1076859978 -0.1115490789 -0.000001 0.9 -0.1079802918 -0.1118521015 -0.00001 0.0000001 -0.1070303541 -0.1057271630 -0.00001 0.000001 -0.1070449784 -0.1058238364 -0.00001 0.00001 -0.1070611306 -0.1060372856 -0.00001 0.0001 -0.1072842592 -0.1072984745 -0.00001 0.001 -0.1076845127 -0.1115488083 -0.00001 0.9 -0.1079788068 -0.1118518292 -0.0001 0.0000001 -0.1070445707 -0.1057300242 -0.0001 0.000001 -0.1070592124 -0.1058266974 -0.0001 0.00001 -0.1070756028 -0.1060401497 -0.0001 0.0001 -0.1072988124 -0.1073012523 -0.0001 0.001 -0.1076992127 -0.1115518663 -0.0001 0.9 -0.1079935933 -0.1118549063 -0.001 0.0000001 -0.1071228014 -0.1057470418 -0.001 0.000001 -0.1071374609 -0.1058437254 -0.001 0.00001 -0.1071542472 -0.1060571430 -0.001 0.0001 -0.1073774932 -0.1073182353 -0.001 0.001 -0.1077778022 -0.1115703513 -0.001 0.9 -0.1080709515 -0.1118730424 diff --git a/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..7f0dbbe --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1067190174 +0.000001 0.000001 -0.1068017215 +0.000001 0.00001 -0.1069843510 +0.000001 0.0001 -0.1080589498 +0.000001 0.001 -0.1118521015 diff --git a/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ index d3288c9..5e442d8 100644 --- a/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.3131970058 -0.3531854247 -0.0000001 0.000001 -0.3132158947 -0.3533064769 -0.0000001 0.00001 -0.3132564810 -0.3536196638 -0.0000001 0.0001 -0.3133242652 -0.3543848260 -0.0000001 0.001 -0.3138296123 -0.3587101434 -0.0000001 0.9 -0.3142034719 -0.3590979864 0.000001 0.0000001 -0.3131969487 -0.3531846724 0.000001 0.000001 -0.3132158545 -0.3533057257 0.000001 0.00001 -0.3132564558 -0.3536189132 0.000001 0.0001 -0.3133243267 -0.3543840799 0.000001 0.001 -0.3138296814 -0.3587094197 -0.000001 0.9 -0.3142035074 -0.3590972544 -0.00001 0.0000001 -0.3132021925 -0.3531846915 -0.00001 0.000001 -0.3132211134 -0.3533057435 -0.00001 0.00001 -0.3132617370 -0.3536189294 -0.00001 0.0001 -0.3133296705 -0.3543840817 -0.00001 0.001 -0.3138352505 -0.3587095165 -0.00001 0.9 -0.3142091006 -0.3590973668 -0.0001 0.0000001 -0.3132179991 -0.3531867170 -0.0001 0.000001 -0.3132369840 -0.3533077706 -0.0001 0.00001 -0.3132776661 -0.3536209753 -0.0001 0.0001 -0.3133459425 -0.3543861481 -0.0001 0.001 -0.3138511983 -0.3587116706 -0.0001 0.9 -0.3142251045 -0.3590995903 -0.001 0.0000001 -0.3133230272 -0.3532232600 -0.001 0.000001 -0.3133421020 -0.3533443183 -0.001 0.00001 -0.3133828294 -0.3536575587 -0.001 0.0001 -0.3134516319 -0.3544228189 -0.001 0.001 -0.3139556140 -0.3587486827 -0.001 0.9 -0.3143292107 -0.3591366309 diff --git a/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..fe72c72 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3540875056 +0.000001 0.000001 -0.3541933513 +0.000001 0.00001 -0.3544755646 +0.000001 0.0001 -0.3551867421 +0.000001 0.001 -0.3590972544 diff --git a/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ index 5de4a6f..16402cf 100644 --- a/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1813340031 -0.1748825017 -0.0000001 0.000001 -0.1814041699 -0.1754164363 -0.0000001 0.00001 -0.1814354978 -0.1760494227 -0.0000001 0.0001 -0.1821200435 -0.1794728999 -0.0000001 0.001 -0.1834009868 -0.1889991952 -0.0000001 0.9 -0.1835096444 -0.1891159743 0.000001 0.0000001 -0.1813391357 -0.1748819494 0.000001 0.000001 -0.1814093476 -0.1754158880 0.000001 0.00001 -0.1814407536 -0.1760488720 0.000001 0.0001 -0.1821253520 -0.1794723354 0.000001 0.001 -0.1834063557 -0.1889987323 -0.000001 0.9 -0.1835149398 -0.1891154785 -0.00001 0.0000001 -0.1813544262 -0.1748825139 -0.00001 0.000001 -0.1814247755 -0.1754164628 -0.00001 0.00001 -0.1814564627 -0.1760494514 -0.00001 0.0001 -0.1821413001 -0.1794729004 -0.00001 0.001 -0.1834225280 -0.1889995938 -0.00001 0.9 -0.1835310338 -0.1891163100 -0.0001 0.0000001 -0.1814231856 -0.1748893192 -0.0001 0.000001 -0.1814937216 -0.1754233269 -0.0001 0.00001 -0.1815257816 -0.1760563679 -0.0001 0.0001 -0.1822103753 -0.1794800931 -0.0001 0.001 -0.1834922410 -0.1890088631 -0.0001 0.9 -0.1835994406 -0.1891250008 -0.001 0.0000001 -0.1815612624 -0.1748819277 -0.001 0.000001 -0.1816320687 -0.1754160269 -0.001 0.00001 -0.1816646048 -0.1760491238 -0.001 0.0001 -0.1823492593 -0.1794733977 -0.001 0.001 -0.1836323810 -0.1890054149 -0.001 0.9 -0.1837364730 -0.1891200659 diff --git a/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..4f96580 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1768484127 +0.000001 0.000001 -0.1773279918 +0.000001 0.00001 -0.1779423777 +0.000001 0.0001 -0.1808272640 +0.000001 0.001 -0.1891154785 diff --git a/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ index 75e2ab3..123151a 100644 --- a/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.3894823938 -0.4246358197 -0.0000001 0.000001 -0.3895560834 -0.4252175566 -0.0000001 0.00001 -0.3895788462 -0.4260086623 -0.0000001 0.0001 -0.3902600433 -0.4292156120 -0.0000001 0.001 -0.3914049581 -0.4387829584 -0.0000001 0.9 -0.3915050305 -0.4389054652 0.000001 0.0000001 -0.3894888456 -0.4246359617 0.000001 0.000001 -0.3895625780 -0.4252177038 0.000001 0.00001 -0.3895854080 -0.4260088190 0.000001 0.0001 -0.3902666711 -0.4292157732 0.000001 0.001 -0.3914115858 -0.4387831933 -0.000001 0.9 -0.3915115788 -0.4389056820 -0.00001 0.0000001 -0.3895151322 -0.4246386412 -0.00001 0.000001 -0.3895888646 -0.4252203970 -0.00001 0.00001 -0.3896116929 -0.4260115457 -0.00001 0.0001 -0.3902928871 -0.4292184860 -0.00001 0.001 -0.3914377850 -0.4387861527 -0.00001 0.9 -0.3915376265 -0.4389086308 -0.0001 0.0000001 -0.3895841951 -0.4246471354 -0.0001 0.000001 -0.3896580057 -0.4252289520 -0.0001 0.00001 -0.3896808383 -0.4260201665 -0.0001 0.0001 -0.3903617751 -0.4292274863 -0.0001 0.001 -0.3915066112 -0.4387965546 -0.0001 0.9 -0.3916051474 -0.4389186294 -0.001 0.0000001 -0.3897037803 -0.4246548810 -0.001 0.000001 -0.3897775811 -0.4252368291 -0.001 0.00001 -0.3898002755 -0.4260282433 -0.001 0.0001 -0.3904805285 -0.4292360844 -0.001 0.001 -0.3916236266 -0.4388077639 -0.001 0.9 -0.3917192567 -0.4389290695 diff --git a/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..d091c48 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4263696292 +0.000001 0.000001 -0.4269019085 +0.000001 0.00001 -0.4276859277 +0.000001 0.0001 -0.4303972677 +0.000001 0.001 -0.4389056820 diff --git a/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ index ee7b75a..9a36c68 100644 --- a/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1528377100 -0.1447106129 -0.0000001 0.000001 -0.1528991413 -0.1450186474 -0.0000001 0.00001 -0.1529626443 -0.1455202127 -0.0000001 0.0001 -0.1533168863 -0.1473375169 -0.0000001 0.001 -0.1546126426 -0.1547060427 -0.0000001 0.9 -0.1545945332 -0.1547579540 0.000001 0.0000001 -0.1528406985 -0.1447106466 0.000001 0.000001 -0.1529021463 -0.1450186832 0.000001 0.00001 -0.1529656717 -0.1455202522 0.000001 0.0001 -0.1533199485 -0.1473375559 0.000001 0.001 -0.1546157272 -0.1547061551 -0.000001 0.9 -0.1545975590 -0.1547580575 -0.00001 0.0000001 -0.1528593956 -0.1447142121 -0.00001 0.000001 -0.1529208534 -0.1450222464 -0.00001 0.00001 -0.1529844088 -0.1455238299 -0.00001 0.0001 -0.1533386788 -0.1473410850 -0.00001 0.001 -0.1546346009 -0.1547096787 -0.00001 0.9 -0.1546165628 -0.1547616946 -0.0001 0.0000001 -0.1529315522 -0.1447235906 -0.0001 0.000001 -0.1529931232 -0.1450316250 -0.0001 0.00001 -0.1530568593 -0.1455332544 -0.0001 0.0001 -0.1534114920 -0.1473503249 -0.0001 0.001 -0.1547089274 -0.1547194788 -0.0001 0.9 -0.1546912273 -0.1547718770 -0.001 0.0000001 -0.1530134215 -0.1447294043 -0.001 0.000001 -0.1530749554 -0.1450374570 -0.001 0.00001 -0.1531385636 -0.1455390838 -0.001 0.0001 -0.1534929601 -0.1473563252 -0.001 0.001 -0.1547898734 -0.1547269936 -0.001 0.9 -0.1547704008 -0.1547786903 diff --git a/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..5a02704 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1462702206 +0.000001 0.000001 -0.1465342120 +0.000001 0.00001 -0.1469948945 +0.000001 0.0001 -0.1485536652 +0.000001 0.001 -0.1547580575 diff --git a/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ index c79391f..e56c9cb 100644 --- a/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1670150363 -0.1613538496 -0.0000001 0.000001 -0.1670671776 -0.1616861981 -0.0000001 0.00001 -0.1670796973 -0.1621026473 -0.0000001 0.0001 -0.1673911583 -0.1640706628 -0.0000001 0.001 -0.1686546851 -0.1718752035 -0.0000001 0.9 -0.1687628315 -0.1720509394 0.000001 0.0000001 -0.1670192933 -0.1613538259 0.000001 0.000001 -0.1670714480 -0.1616861768 0.000001 0.00001 -0.1670839864 -0.1621026277 0.000001 0.0001 -0.1673954823 -0.1640706655 0.000001 0.001 -0.1686590419 -0.1718753409 -0.000001 0.9 -0.1687671202 -0.1720510408 -0.00001 0.0000001 -0.1670390495 -0.1613565349 -0.00001 0.000001 -0.1670912280 -0.1616888864 -0.00001 0.00001 -0.1671038198 -0.1621053632 -0.00001 0.0001 -0.1674154469 -0.1640734512 -0.00001 0.001 -0.1686792461 -0.1718782523 -0.00001 0.9 -0.1687873653 -0.1720540116 -0.0001 0.0000001 -0.1671017055 -0.1613653055 -0.0001 0.000001 -0.1671540201 -0.1616976739 -0.0001 0.00001 -0.1671668337 -0.1621141769 -0.0001 0.0001 -0.1674786989 -0.1640823052 -0.0001 0.001 -0.1687434446 -0.1718884116 -0.0001 0.9 -0.1688513535 -0.1720639996 -0.001 0.0000001 -0.1672153800 -0.1613670008 -0.001 0.000001 -0.1672678415 -0.1616994212 -0.001 0.00001 -0.1672808320 -0.1621159646 -0.001 0.0001 -0.1675933278 -0.1640845895 -0.001 0.001 -0.1688594585 -0.1718940780 -0.001 0.9 -0.1689658301 -0.1720689008 diff --git a/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..5018c83 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1630042811 +0.000001 0.000001 -0.1632971374 +0.000001 0.00001 -0.1637126757 +0.000001 0.0001 -0.1654454952 +0.000001 0.001 -0.1720510408 diff --git a/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ index b2e3154..e088da1 100644 --- a/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.3303064579 -0.3767082512 -0.0000001 0.000001 -0.3303139255 -0.3767824872 -0.0000001 0.00001 -0.3303274499 -0.3770267534 -0.0000001 0.0001 -0.3304806634 -0.3779964925 -0.0000001 0.001 -0.3304022967 -0.3804865801 -0.0000001 0.9 -0.3309225100 -0.3810473434 0.000001 0.0000001 -0.3303066697 -0.3767081474 0.000001 0.000001 -0.3303141425 -0.3767823834 0.000001 0.00001 -0.3303276723 -0.3770266486 0.000001 0.0001 -0.3304809353 -0.3779963870 0.000001 0.001 -0.3304026153 -0.3804864823 -0.000001 0.9 -0.3309228206 -0.3810472383 -0.00001 0.0000001 -0.3303231784 -0.3767129858 -0.00001 0.000001 -0.3303306596 -0.3767872190 -0.00001 0.00001 -0.3303442120 -0.3770314941 -0.00001 0.0001 -0.3304975639 -0.3780012012 -0.00001 0.001 -0.3304194258 -0.3804914091 -0.00001 0.9 -0.3309397745 -0.3810522216 -0.0001 0.0000001 -0.3303372724 -0.3767155947 -0.0001 0.000001 -0.3303447671 -0.3767898286 -0.0001 0.00001 -0.3303583206 -0.3770341132 -0.0001 0.0001 -0.3305118524 -0.3780038565 -0.0001 0.001 -0.3304335596 -0.3804940743 -0.0001 0.9 -0.3309537243 -0.3810548664 -0.001 0.0000001 -0.3304015672 -0.3767445860 -0.001 0.000001 -0.3304090781 -0.3768188158 -0.001 0.00001 -0.3304226222 -0.3770631046 -0.001 0.0001 -0.3305764022 -0.3780329131 -0.001 0.001 -0.3304979289 -0.3805231282 -0.001 0.9 -0.3310177508 -0.3810838502 diff --git a/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..b752ec5 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3774166798 +0.000001 0.000001 -0.3774841501 +0.000001 0.00001 -0.3777126372 +0.000001 0.0001 -0.3785361159 +0.000001 0.001 -0.3810472383 diff --git a/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ index 392c93e..d6d3187 100644 --- a/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1202792682 -0.1235663502 -0.0000001 0.000001 -0.1202848645 -0.1236232531 -0.0000001 0.00001 -0.1202726455 -0.1237125205 -0.0000001 0.0001 -0.1203892643 -0.1246965172 -0.0000001 0.001 -0.1205935238 -0.1291485765 -0.0000001 0.9 -0.1210504571 -0.1295556629 0.000001 0.0000001 -0.1202792286 -0.1235665059 0.000001 0.000001 -0.1202848250 -0.1236234089 0.000001 0.00001 -0.1202726302 -0.1237126770 0.000001 0.0001 -0.1203892443 -0.1246966718 0.000001 0.001 -0.1205935036 -0.1291487363 -0.000001 0.9 -0.1210504427 -0.1295558229 -0.00001 0.0000001 -0.1202799332 -0.1235651716 -0.00001 0.000001 -0.1202855313 -0.1236220732 -0.00001 0.00001 -0.1202733605 -0.1237113436 -0.00001 0.0001 -0.1203899723 -0.1246953321 -0.00001 0.001 -0.1205943697 -0.1291473207 -0.00001 0.9 -0.1210512766 -0.1295543534 -0.0001 0.0000001 -0.1202867220 -0.1235677007 -0.0001 0.000001 -0.1202923169 -0.1236246012 -0.0001 0.00001 -0.1202802046 -0.1237138698 -0.0001 0.0001 -0.1203967812 -0.1246978106 -0.0001 0.001 -0.1206012139 -0.1291498784 -0.0001 0.9 -0.1210581812 -0.1295568627 -0.001 0.0000001 -0.1203549531 -0.1235753677 -0.001 0.000001 -0.1203605305 -0.1236322646 -0.001 0.00001 -0.1203485872 -0.1237215136 -0.001 0.0001 -0.1204650696 -0.1247057230 -0.001 0.001 -0.1206695329 -0.1291581544 -0.001 0.9 -0.1211248421 -0.1295642036 diff --git a/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..a8b26cb --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1244706777 +0.000001 0.000001 -0.1245222265 +0.000001 0.00001 -0.1246119628 +0.000001 0.0001 -0.1254653099 +0.000001 0.001 -0.1295558229 diff --git a/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ index 7ccc1d0..e36ce80 100644 --- a/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.4305779987 -0.4766314723 -0.0000001 0.000001 -0.4306070048 -0.4771020976 -0.0000001 0.00001 -0.4305665175 -0.4776172538 -0.0000001 0.0001 -0.4306241976 -0.4794333210 -0.0000001 0.001 -0.4314675639 -0.4884202544 -0.0000001 0.9 -0.4315851327 -0.4885751889 0.000001 0.0000001 -0.4305867808 -0.4766339029 0.000001 0.000001 -0.4306157976 -0.4771045297 0.000001 0.00001 -0.4305753389 -0.4776196846 0.000001 0.0001 -0.4306330787 -0.4794357481 0.000001 0.001 -0.4314764728 -0.4884227096 -0.000001 0.9 -0.4315939456 -0.4885775963 -0.00001 0.0000001 -0.4306133704 -0.4766399632 -0.00001 0.000001 -0.4306424109 -0.4771105914 -0.00001 0.00001 -0.4306020035 -0.4776257568 -0.00001 0.0001 -0.4306598407 -0.4794418156 -0.00001 0.001 -0.4315034555 -0.4884287615 -0.00001 0.9 -0.4316208516 -0.4885836679 -0.0001 0.0000001 -0.4306725087 -0.4766524387 -0.0001 0.000001 -0.4307016308 -0.4771230894 -0.0001 0.00001 -0.4306614536 -0.4776382576 -0.0001 0.0001 -0.4307197083 -0.4794542511 -0.0001 0.001 -0.4315634420 -0.4884418158 -0.0001 0.9 -0.4316801926 -0.4885963311 -0.001 0.0000001 -0.4307909770 -0.4766813521 -0.001 0.000001 -0.4308200308 -0.4771520436 -0.001 0.00001 -0.4307797677 -0.4776672214 -0.001 0.0001 -0.4308378419 -0.4794836211 -0.001 0.001 -0.4316812758 -0.4884717660 -0.001 0.9 -0.4317954398 -0.4886252103 diff --git a/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..2927a77 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4778649244 +0.000001 0.000001 -0.4783015697 +0.000001 0.00001 -0.4788422742 +0.000001 0.0001 -0.4805730099 +0.000001 0.001 -0.4885775963 diff --git a/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ index 84c0339..025cadb 100644 --- a/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0000001 0.000001 -0.0000001 0.00001 -0.0000001 0.0001 -0.0000001 0.001 -0.0000001 0.9 0.000001 0.0000001 0.000001 0.000001 0.000001 0.00001 0.000001 0.0001 0.000001 0.001 -0.000001 0.9 -0.00001 0.0000001 -0.00001 0.000001 -0.00001 0.00001 -0.00001 0.0001 -0.00001 0.001 -0.00001 0.9 -0.0001 0.0000001 -0.0001 0.000001 -0.0001 0.00001 -0.0001 0.0001 -0.0001 0.001 -0.0001 0.9 -0.001 0.0000001 -0.001 0.000001 -0.001 0.00001 -0.001 0.0001 -0.001 0.001 -0.001 0.9 diff --git a/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..d51b732 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 +0.000001 0.000001 +0.000001 0.00001 +0.000001 0.0001 +0.000001 0.001 diff --git a/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ index 98604da..5db82c2 100644 --- a/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0764745824 -0.0643743792 -0.0000001 0.000001 -0.0762278919 -0.0643419540 -0.0000001 0.00001 -0.0758255371 -0.0643268923 -0.0000001 0.0001 -0.0743792008 -0.0648282268 -0.0000001 0.001 -0.0743792008 -0.0648282268 -0.0000001 0.9 -0.0747246940 -0.0649313655 0.000001 0.0000001 -0.0764777818 -0.0643766086 0.000001 0.000001 -0.0762310999 -0.0643441835 0.000001 0.00001 -0.0758287542 -0.0643291197 0.000001 0.0001 -0.0743824635 -0.0648304521 0.000001 0.001 -0.0743824635 -0.0648304521 -0.000001 0.9 -0.0747279383 -0.0649335899 -0.00001 0.0000001 -0.0764822638 -0.0643797509 -0.00001 0.000001 -0.0762356206 -0.0643473312 -0.00001 0.00001 -0.0758333339 -0.0643322696 -0.00001 0.0001 -0.0743872925 -0.0648336116 -0.00001 0.001 -0.0743872925 -0.0648336116 -0.00001 0.9 -0.0747327446 -0.0649367486 -0.0001 0.0000001 -0.0764020296 -0.0643681897 -0.0001 0.000001 -0.0761598593 -0.0643383240 -0.0001 0.00001 -0.0757669524 -0.0643266361 -0.0001 0.0001 -0.0743791734 -0.0648355471 -0.0001 0.001 -0.0743791734 -0.0648355471 -0.0001 0.9 -0.0747334014 -0.0649389316 -0.001 0.0000001 -0.0764020296 -0.0643681897 -0.001 0.000001 -0.0761598593 -0.0643383240 -0.001 0.00001 -0.0757669524 -0.0643266361 -0.001 0.0001 -0.0743791734 -0.0648355471 -0.001 0.001 -0.0743791734 -0.0648355471 -0.001 0.9 -0.0747334014 -0.0649389316 diff --git a/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..e67ebde --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0643747098 +0.000001 0.000001 -0.0643793822 +0.000001 0.00001 -0.0644061581 +0.000001 0.0001 -0.0649335899 +0.000001 0.001 -0.0649335899 diff --git a/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ index d036da7..49de79f 100644 --- a/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1596956970 -0.1563714857 -0.0000001 0.000001 -0.1595930364 -0.1564324572 -0.0000001 0.00001 -0.1591984708 -0.1565665873 -0.0000001 0.0001 -0.1591523111 -0.1570213049 -0.0000001 0.001 -0.1592076624 -0.1610996794 -0.0000001 0.9 -0.1596824019 -0.1615822320 0.000001 0.0000001 -0.1596961369 -0.1563723345 0.000001 0.000001 -0.1595936084 -0.1564333239 0.000001 0.00001 -0.1591998012 -0.1565674975 0.000001 0.0001 -0.1591540144 -0.1570222250 0.000001 0.001 -0.1592093840 -0.1611006171 -0.000001 0.9 -0.1596841766 -0.1615831782 -0.00001 0.0000001 -0.1597009982 -0.1563740669 -0.00001 0.000001 -0.1595983396 -0.1564350527 -0.00001 0.00001 -0.1592040371 -0.1565692398 -0.00001 0.0001 -0.1591583201 -0.1570239220 -0.00001 0.001 -0.1592139443 -0.1611022298 -0.00001 0.9 -0.1596889064 -0.1615849731 -0.0001 0.0000001 -0.1597105620 -0.1563786735 -0.0001 0.000001 -0.1596083691 -0.1564397184 -0.0001 0.00001 -0.1592163716 -0.1565740411 -0.0001 0.0001 -0.1591718181 -0.1570287136 -0.0001 0.001 -0.1592276789 -0.1611070387 -0.0001 0.9 -0.1597028513 -0.1615898602 -0.001 0.0000001 -0.1597109404 -0.1563734916 -0.001 0.000001 -0.1596121257 -0.1564347874 -0.001 0.00001 -0.1592331014 -0.1565693741 -0.001 0.0001 -0.1591910812 -0.1570243663 -0.001 0.001 -0.1592456489 -0.1611037374 -0.001 0.9 -0.1597199474 -0.1615846347 diff --git a/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..3ed72be --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1572165616 +0.000001 0.000001 -0.1572747672 +0.000001 0.00001 -0.1574048175 +0.000001 0.0001 -0.1578235657 +0.000001 0.001 -0.1615831782 diff --git a/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ index 1878474..daf2293 100644 --- a/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0424101107 -0.0351172875 -0.0000001 0.000001 -0.0423902016 -0.0351191069 -0.0000001 0.00001 -0.0420096320 -0.0351101384 -0.0000001 0.0001 -0.0418952332 -0.0352164598 -0.0000001 0.001 -0.0415913356 -0.0357548458 -0.0000001 0.9 -0.0417617768 -0.0359541969 0.000001 0.0000001 -0.0424103601 -0.0351174807 0.000001 0.000001 -0.0423904550 -0.0351193002 0.000001 0.00001 -0.0420098815 -0.0351103311 0.000001 0.0001 -0.0418954828 -0.0352166523 0.000001 0.001 -0.0415916061 -0.0357550392 -0.000001 0.9 -0.0417620861 -0.0359543911 -0.00001 0.0000001 -0.0424118431 -0.0351187109 -0.00001 0.000001 -0.0423919443 -0.0351205308 -0.00001 0.00001 -0.0420116257 -0.0351116010 -0.00001 0.0001 -0.0418972848 -0.0352179314 -0.00001 0.001 -0.0415936434 -0.0357563282 -0.00001 0.9 -0.0417642862 -0.0359556821 -0.0001 0.0000001 -0.0424122757 -0.0351188168 -0.0001 0.000001 -0.0423923804 -0.0351206367 -0.0001 0.00001 -0.0420121621 -0.0351117190 -0.0001 0.0001 -0.0418978815 -0.0352180550 -0.0001 0.001 -0.0415943914 -0.0357564787 -0.0001 0.9 -0.0417651205 -0.0359558272 -0.001 0.0000001 -0.0424169995 -0.0351189463 -0.001 0.000001 -0.0423970879 -0.0351207651 -0.001 0.00001 -0.0420164816 -0.0351118354 -0.001 0.0001 -0.0419023811 -0.0352181508 -0.001 0.001 -0.0415983062 -0.0357560645 -0.001 0.9 -0.0417715517 -0.0359556253 diff --git a/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..3b04704 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0353588903 +0.000001 0.000001 -0.0353605788 +0.000001 0.00001 -0.0353738280 +0.000001 0.0001 -0.0354794399 +0.000001 0.001 -0.0359543911 diff --git a/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ index 127129b..c898e7c 100644 --- a/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0439050762 -0.0333343802 -0.0000001 0.000001 -0.0439050762 -0.0333343802 -0.0000001 0.00001 -0.0411029804 -0.0325575121 -0.0000001 0.0001 -0.0000001 0.001 -0.0000001 0.9 0.000001 0.0000001 -0.0439050762 -0.0333343802 0.000001 0.000001 -0.0439050762 -0.0333343802 0.000001 0.00001 -0.0411029804 -0.0325575121 0.000001 0.0001 0.000001 0.001 -0.000001 0.9 -0.00001 0.0000001 -0.0439050441 -0.0333350670 -0.00001 0.000001 -0.0439050441 -0.0333350670 -0.00001 0.00001 -0.0411034344 -0.0325579903 -0.00001 0.0001 -0.00001 0.001 -0.00001 0.9 -0.0001 0.0000001 -0.0001 0.000001 -0.0001 0.00001 -0.0001 0.0001 -0.0001 0.001 -0.0001 0.9 -0.001 0.0000001 -0.001 0.000001 -0.001 0.00001 -0.001 0.0001 -0.001 0.001 -0.001 0.9 diff --git a/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..7345e70 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0319058112 +0.000001 0.000001 -0.0319058112 +0.000001 0.00001 -0.0319101999 +0.000001 0.0001 +0.000001 0.001 diff --git a/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ index e191dfc..763e4a5 100644 --- a/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1804173859 -0.1726261669 -0.0000001 0.000001 -0.1804925088 -0.1732332643 -0.0000001 0.00001 -0.1804839586 -0.1738548976 -0.0000001 0.0001 -0.1813626096 -0.1780148094 -0.0000001 0.001 -0.1825165177 -0.1876248245 -0.0000001 0.9 -0.1824536635 -0.1875432854 0.000001 0.0000001 -0.1804219304 -0.1726257386 0.000001 0.000001 -0.1804971250 -0.1732328410 0.000001 0.00001 -0.1804887026 -0.1738544799 0.000001 0.0001 -0.1813674306 -0.1780143552 0.000001 0.001 -0.1825213990 -0.1876244794 -0.000001 0.9 -0.1824585141 -0.1875429335 -0.00001 0.0000001 -0.1804439298 -0.1726286075 -0.00001 0.000001 -0.1805193848 -0.1732357319 -0.00001 0.00001 -0.1805114237 -0.1738574004 -0.00001 0.0001 -0.1813903690 -0.1780172862 -0.00001 0.001 -0.1825443909 -0.1876279349 -0.00001 0.9 -0.1824813114 -0.1875463818 -0.0001 0.0000001 -0.1805435207 -0.1726374396 -0.0001 0.000001 -0.1806193935 -0.1732446971 -0.0001 0.00001 -0.1806120078 -0.1738664397 -0.0001 0.0001 -0.1814914860 -0.1780273224 -0.0001 0.001 -0.1826461240 -0.1876418769 -0.0001 0.9 -0.1825806919 -0.1875593062 -0.001 0.0000001 -0.1806543256 -0.1726287827 -0.001 0.000001 -0.1807303967 -0.1732361272 -0.001 0.00001 -0.1807231927 -0.1738578999 -0.001 0.0001 -0.1816034033 -0.1780198050 -0.001 0.001 -0.1827582826 -0.1876367260 -0.001 0.9 -0.1826898049 -0.1875528627 diff --git a/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..703a9ac --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1744967970 +0.000001 0.000001 -0.1750413481 +0.000001 0.00001 -0.1756713874 +0.000001 0.0001 -0.1791134169 +0.000001 0.001 -0.1875429335 diff --git a/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ index 2adbe18..3c52302 100644 --- a/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1628065755 -0.1571523543 -0.0000001 0.000001 -0.1628672252 -0.1574547136 -0.0000001 0.00001 -0.1629265177 -0.1579154527 -0.0000001 0.0001 -0.1632595461 -0.1597440634 -0.0000001 0.001 -0.1647002307 -0.1680547230 -0.0000001 0.9 -0.1643659515 -0.1678234889 0.000001 0.0000001 -0.1628105074 -0.1571524925 0.000001 0.000001 -0.1628711568 -0.1574548524 0.000001 0.00001 -0.1629304443 -0.1579155893 0.000001 0.0001 -0.1632634652 -0.1597441810 0.000001 0.001 -0.1647041605 -0.1680549024 -0.000001 0.9 -0.1643698328 -0.1678236584 -0.00001 0.0000001 -0.1628410176 -0.1571587966 -0.00001 0.000001 -0.1629016663 -0.1574611509 -0.00001 0.00001 -0.1629609582 -0.1579218930 -0.00001 0.0001 -0.1632939498 -0.1597503650 -0.00001 0.001 -0.1647349441 -0.1680612131 -0.00001 0.9 -0.1644007595 -0.1678301428 -0.0001 0.0000001 -0.1629258940 -0.1571752999 -0.0001 0.000001 -0.1629865793 -0.1574776317 -0.0001 0.00001 -0.1630459307 -0.1579383744 -0.0001 0.0001 -0.1633792024 -0.1597666740 -0.0001 0.001 -0.1648215010 -0.1680776559 -0.0001 0.9 -0.1644879402 -0.1678472582 -0.001 0.0000001 -0.1630055242 -0.1571833655 -0.001 0.000001 -0.1630661665 -0.1574857043 -0.001 0.00001 -0.1631254262 -0.1579464515 -0.001 0.0001 -0.1634584104 -0.1597745302 -0.001 0.001 -0.1649007242 -0.1680868776 -0.001 0.9 -0.1645660682 -0.1678561055 diff --git a/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..4a58abe --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1586714036 +0.000001 0.000001 -0.1589257579 +0.000001 0.00001 -0.1593414265 +0.000001 0.0001 -0.1609109007 +0.000001 0.001 -0.1678236584 diff --git a/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ index 64c2021..2abea13 100644 --- a/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0865601127 -0.0812352134 -0.0000001 0.000001 -0.0865783235 -0.0813279243 -0.0000001 0.00001 -0.0866119501 -0.0815405772 -0.0000001 0.0001 -0.0868017931 -0.0825215947 -0.0000001 0.001 -0.0875902343 -0.0870571473 -0.0000001 0.9 -0.0878843416 -0.0873393633 0.000001 0.0000001 -0.0865598643 -0.0812349459 0.000001 0.000001 -0.0865780970 -0.0813276579 0.000001 0.00001 -0.0866117698 -0.0815403125 0.000001 0.0001 -0.0868017306 -0.0825213387 0.000001 0.001 -0.0875901983 -0.0870569500 -0.000001 0.9 -0.0878842579 -0.0873391415 -0.00001 0.0000001 -0.0865593677 -0.0812341716 -0.00001 0.000001 -0.0865775742 -0.0813268830 -0.00001 0.00001 -0.0866111981 -0.0815395368 -0.00001 0.0001 -0.0868010159 -0.0825205378 -0.00001 0.001 -0.0875894298 -0.0870561419 -0.00001 0.9 -0.0878834669 -0.0873383123 -0.0001 0.0000001 -0.0865725584 -0.0812357227 -0.0001 0.000001 -0.0865908295 -0.0813284371 -0.0001 0.00001 -0.0866246015 -0.0815410994 -0.0001 0.0001 -0.0868147058 -0.0825220676 -0.0001 0.001 -0.0876034208 -0.0870579995 -0.0001 0.9 -0.0878974247 -0.0873401678 -0.001 0.0000001 -0.0867051730 -0.0812535089 -0.001 0.000001 -0.0867235928 -0.0813462535 -0.001 0.00001 -0.0867576512 -0.0815589913 -0.001 0.0001 -0.0869485526 -0.0825401975 -0.001 0.001 -0.0877389317 -0.0870786033 -0.001 0.9 -0.0880330007 -0.0873610848 diff --git a/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..22157c8 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0824294069 +0.000001 0.000001 -0.0825045387 +0.000001 0.00001 -0.0826877984 +0.000001 0.0001 -0.0835194689 +0.000001 0.001 -0.0873391415 diff --git a/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ index 4d6a954..a87ccf8 100644 --- a/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0937098156 -0.0889850556 -0.0000001 0.000001 -0.0937371458 -0.0891278942 -0.0000001 0.00001 -0.0937519486 -0.0893834474 -0.0000001 0.0001 -0.0941240274 -0.0910889890 -0.0000001 0.001 -0.0948811031 -0.0957489830 -0.0000001 0.9 -0.0950136899 -0.0958698057 0.000001 0.0000001 -0.0937098694 -0.0889846180 0.000001 0.000001 -0.0937372366 -0.0891274586 0.000001 0.00001 -0.0937521851 -0.0893830134 0.000001 0.0001 -0.0941244986 -0.0910885754 0.000001 0.001 -0.0948816291 -0.0957486829 -0.000001 0.9 -0.0950141443 -0.0958694584 -0.00001 0.0000001 -0.0937065527 -0.0889846327 -0.00001 0.000001 -0.0937338816 -0.0891274667 -0.00001 0.00001 -0.0937487254 -0.0893830147 -0.00001 0.0001 -0.0941208372 -0.0910885060 -0.00001 0.001 -0.0948777187 -0.0957483521 -0.00001 0.9 -0.0950103475 -0.0958692079 -0.0001 0.0000001 -0.0937336860 -0.0889906356 -0.0001 0.000001 -0.0937610720 -0.0891334743 -0.0001 0.00001 -0.0937762061 -0.0893890353 -0.0001 0.0001 -0.0941485179 -0.0910945200 -0.0001 0.001 -0.0949054220 -0.0957547498 -0.0001 0.9 -0.0950379633 -0.0958756290 -0.001 0.0000001 -0.0938202132 -0.0890046863 -0.001 0.000001 -0.0938477406 -0.0891475294 -0.001 0.00001 -0.0938634857 -0.0894030937 -0.001 0.0001 -0.0942366106 -0.0911085103 -0.001 0.001 -0.0949942628 -0.0957692929 -0.001 0.9 -0.0951265162 -0.0958905080 diff --git a/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..98ac147 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0901795510 +0.000001 0.000001 -0.0902991818 +0.000001 0.00001 -0.0905273433 +0.000001 0.0001 -0.0919349578 +0.000001 0.001 -0.0958694584 diff --git a/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ index 29f5a98..6283486 100644 --- a/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0781187645 -0.0719179613 -0.0000001 0.000001 -0.0781305286 -0.0719621083 -0.0000001 0.00001 -0.0781592362 -0.0720997631 -0.0000001 0.0001 -0.0782631034 -0.0725724515 -0.0000001 0.001 -0.0789250865 -0.0763983945 -0.0000001 0.9 -0.0794958513 -0.0769357278 0.000001 0.0000001 -0.0781187717 -0.0719179777 0.000001 0.000001 -0.0781305395 -0.0719621249 0.000001 0.00001 -0.0781592540 -0.0720997804 0.000001 0.0001 -0.0782631587 -0.0725724711 0.000001 0.001 -0.0789251677 -0.0763984187 -0.000001 0.9 -0.0794959247 -0.0769357551 -0.00001 0.0000001 -0.0781189472 -0.0719173787 -0.00001 0.000001 -0.0781307213 -0.0719615261 -0.00001 0.00001 -0.0781594513 -0.0720991837 -0.00001 0.0001 -0.0782634486 -0.0725718927 -0.00001 0.001 -0.0789255512 -0.0763978951 -0.00001 0.9 -0.0794962400 -0.0769352024 -0.0001 0.0000001 -0.0781363584 -0.0719204908 -0.0001 0.000001 -0.0781481335 -0.0719646416 -0.0001 0.00001 -0.0781768829 -0.0721023267 -0.0001 0.0001 -0.0782809714 -0.0725752007 -0.0001 0.001 -0.0789430471 -0.0764014590 -0.0001 0.9 -0.0795131615 -0.0769387486 -0.001 0.0000001 -0.0781915988 -0.0719195451 -0.001 0.000001 -0.0782034194 -0.0719637100 -0.001 0.00001 -0.0782321861 -0.0721014095 -0.001 0.0001 -0.0783365646 -0.0725744135 -0.001 0.001 -0.0789989515 -0.0764016763 -0.001 0.9 -0.0795705911 -0.0769393155 diff --git a/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..14de765 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0731056354 +0.000001 0.000001 -0.0731410705 +0.000001 0.00001 -0.0732585175 +0.000001 0.0001 -0.0736511042 +0.000001 0.001 -0.0769357551 diff --git a/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ index 5250f75..8fa87f7 100644 --- a/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1767496843 -0.1727307882 -0.0000001 0.000001 -0.1768005532 -0.1730659127 -0.0000001 0.00001 -0.1768302127 -0.1735053731 -0.0000001 0.0001 -0.1769461670 -0.1751117281 -0.0000001 0.001 -0.1782437650 -0.1836572539 -0.0000001 0.9 -0.1782325199 -0.1837235016 0.000001 0.0000001 -0.1767536695 -0.1727310333 0.000001 0.000001 -0.1768045380 -0.1730661604 0.000001 0.00001 -0.1768341949 -0.1735056226 0.000001 0.0001 -0.1769501470 -0.1751119915 0.000001 0.001 -0.1782477750 -0.1836576328 -0.000001 0.9 -0.1782364673 -0.1837238499 -0.00001 0.0000001 -0.1767743879 -0.1727344249 -0.00001 0.000001 -0.1768252608 -0.1730695569 -0.00001 0.00001 -0.1768549261 -0.1735090316 -0.00001 0.0001 -0.1769709323 -0.1751154505 -0.00001 0.001 -0.1782687708 -0.1836612924 -0.00001 0.9 -0.1782573930 -0.1837275499 -0.0001 0.0000001 -0.1768352526 -0.1727444807 -0.0001 0.000001 -0.1768861497 -0.1730796337 -0.0001 0.00001 -0.1769158497 -0.1735191512 -0.0001 0.0001 -0.1770320467 -0.1751258184 -0.0001 0.001 -0.1783308010 -0.1836725122 -0.0001 0.9 -0.1783193821 -0.1837389257 -0.001 0.0000001 -0.1769351321 -0.1727536913 -0.001 0.000001 -0.1769860337 -0.1730889011 -0.001 0.00001 -0.1770157132 -0.1735284827 -0.001 0.0001 -0.1771319831 -0.1751356158 -0.001 0.001 -0.1784315748 -0.1836846101 -0.001 0.9 -0.1784191368 -0.1837506067 diff --git a/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..f6fd3ee --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1743192931 +0.000001 0.000001 -0.1746087670 +0.000001 0.00001 -0.1750221339 +0.000001 0.0001 -0.1765129304 +0.000001 0.001 -0.1837238499 diff --git a/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ index dd4c6ab..289d58c 100644 --- a/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0685850671 -0.0612289812 -0.0000001 0.000001 -0.0685881091 -0.0612442448 -0.0000001 0.00001 -0.0686165210 -0.0612946856 -0.0000001 0.0001 -0.0686263810 -0.0613690156 -0.0000001 0.001 -0.0688319089 -0.0634730216 -0.0000001 0.9 -0.0699521872 -0.0643840443 0.000001 0.0000001 -0.0685842413 -0.0612287295 0.000001 0.000001 -0.0685872831 -0.0612439930 0.000001 0.00001 -0.0686156950 -0.0612944341 0.000001 0.0001 -0.0686255521 -0.0613687622 0.000001 0.001 -0.0688310587 -0.0634727580 -0.000001 0.9 -0.0699513195 -0.0643837823 -0.00001 0.0000001 -0.0685872415 -0.0612294728 -0.00001 0.000001 -0.0685902838 -0.0612447366 -0.00001 0.00001 -0.0686186962 -0.0612951763 -0.00001 0.0001 -0.0686285573 -0.0613695092 -0.00001 0.001 -0.0688340889 -0.0634735201 -0.00001 0.9 -0.0699544457 -0.0643845579 -0.0001 0.0000001 -0.0685851923 -0.0612287846 -0.0001 0.000001 -0.0685882340 -0.0612440483 -0.0001 0.00001 -0.0686166464 -0.0612944888 -0.0001 0.0001 -0.0686265012 -0.0613688160 -0.0001 0.001 -0.0688319949 -0.0634728142 -0.0001 0.9 -0.0699522971 -0.0643838562 -0.001 0.0000001 -0.0685866481 -0.0612265902 -0.001 0.000001 -0.0685896877 -0.0612418560 -0.001 0.00001 -0.0686181044 -0.0612922829 -0.001 0.0001 -0.0686278992 -0.0613666215 -0.001 0.001 -0.0688327544 -0.0634704391 -0.001 0.9 -0.0699537359 -0.0643816041 diff --git a/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..e079d78 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0623458004 +0.000001 0.000001 -0.0623585765 +0.000001 0.00001 -0.0623901342 +0.000001 0.0001 -0.0624515846 +0.000001 0.001 -0.0643837823 diff --git a/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ index c8fdc8a..d1d5f22 100644 --- a/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.4993924454 -0.5286040462 -0.0000001 0.000001 -0.4988456507 -0.5284764317 -0.0000001 0.00001 -0.4951191525 -0.5280075069 -0.0000001 0.0001 -0.4950762807 -0.5280996270 -0.0000001 0.001 -0.4951343135 -0.5284624265 -0.0000001 0.9 -0.4953961778 -0.5285457639 0.000001 0.0000001 -0.4993937175 -0.5286063798 0.000001 0.000001 -0.4988470622 -0.5284788155 0.000001 0.00001 -0.4951213913 -0.5280099896 0.000001 0.0001 -0.4950785368 -0.5281021087 0.000001 0.001 -0.4951366028 -0.5284649028 -0.000001 0.9 -0.4953984331 -0.5285482409 -0.00001 0.0000001 -0.4994277098 -0.5286343482 -0.00001 0.000001 -0.4988815223 -0.5285069833 -0.00001 0.00001 -0.4951593516 -0.5280388444 -0.00001 0.0001 -0.4951166261 -0.5281309631 -0.00001 0.001 -0.4951748673 -0.5284937292 -0.00001 0.9 -0.4954366489 -0.5285770582 -0.0001 0.0000001 -0.4994642633 -0.5286627095 -0.0001 0.000001 -0.4989184308 -0.5285355187 -0.0001 0.00001 -0.4951992862 -0.5280681150 -0.0001 0.0001 -0.4951566538 -0.5281602331 -0.0001 0.001 -0.4952150672 -0.5285229924 -0.0001 0.9 -0.4954767681 -0.5286063009 -0.001 0.0000001 -0.4993942855 -0.5286388562 -0.001 0.000001 -0.4988500881 -0.5285149096 -0.001 0.00001 -0.4951797469 -0.5280681343 -0.001 0.0001 -0.4951402548 -0.5281602450 -0.001 0.001 -0.4951987073 -0.5285219489 -0.001 0.9 -0.4954641514 -0.5286054923 diff --git a/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..b3d1697 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.5280613135 +0.000001 0.000001 -0.5280750097 +0.000001 0.00001 -0.5281428257 +0.000001 0.0001 -0.5282310111 +0.000001 0.001 -0.5285482409 diff --git a/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ index 893e581..1725182 100644 --- a/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.5826776222 -0.6445015124 -0.0000001 0.000001 -0.5826325119 -0.6445524356 -0.0000001 0.00001 -0.5823492304 -0.6448307608 -0.0000001 0.0001 -0.5821737926 -0.6450497192 -0.0000001 0.001 -0.5820648449 -0.6478396844 -0.0000001 0.9 -0.5824798758 -0.6483488067 0.000001 0.0000001 -0.5826821446 -0.6445062671 0.000001 0.000001 -0.5826370988 -0.6445571996 0.000001 0.00001 -0.5823549305 -0.6448355757 0.000001 0.0001 -0.5821801759 -0.6450545493 0.000001 0.001 -0.5820712576 -0.6478445272 -0.000001 0.9 -0.5824863532 -0.6483536531 -0.00001 0.0000001 -0.5827034024 -0.6445186425 -0.00001 0.000001 -0.5826585604 -0.6445695950 -0.00001 0.00001 -0.5823791418 -0.6448480864 -0.00001 0.0001 -0.5822059419 -0.6450670218 -0.00001 0.001 -0.5820970639 -0.6478569657 -0.00001 0.9 -0.5825125986 -0.6483662138 -0.0001 0.0000001 -0.5827201083 -0.6445252217 -0.0001 0.000001 -0.5826758091 -0.6445762147 -0.0001 0.00001 -0.5824012938 -0.6448548816 -0.0001 0.0001 -0.5822308972 -0.6450738326 -0.0001 0.001 -0.5821217655 -0.6478637687 -0.0001 0.9 -0.5825374270 -0.6483730354 -0.001 0.0000001 -0.5827562530 -0.6445421000 -0.001 0.000001 -0.5827131538 -0.6445931671 -0.001 0.00001 -0.5824476988 -0.6448720475 -0.001 0.0001 -0.5822823211 -0.6450909788 -0.001 0.001 -0.5821727784 -0.6478809959 -0.001 0.9 -0.5825876104 -0.6483897088 diff --git a/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..0f00c1c --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6450094438 +0.000001 0.000001 -0.6450609846 +0.000001 0.00001 -0.6453172511 +0.000001 0.0001 -0.6455884980 +0.000001 0.001 -0.6483536531 diff --git a/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ index 77c7d52..b199257 100644 --- a/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2543336703 -0.2653744863 -0.0000001 0.000001 -0.2531030569 -0.2648630166 -0.0000001 0.00001 -0.2513957576 -0.2644506255 -0.0000001 0.0001 -0.0000001 0.001 -0.0000001 0.9 0.000001 0.0000001 -0.2543341464 -0.2653751542 0.000001 0.000001 -0.2531037166 -0.2648637697 0.000001 0.00001 -0.2513965142 -0.2644514253 0.000001 0.0001 0.000001 0.001 -0.000001 0.9 -0.00001 0.0000001 -0.2543373970 -0.2653824978 -0.00001 0.000001 -0.2531088426 -0.2648719367 -0.00001 0.00001 -0.2514034226 -0.2644599066 -0.00001 0.0001 -0.00001 0.001 -0.00001 0.9 -0.0001 0.0000001 -0.0001 0.000001 -0.0001 0.00001 -0.0001 0.0001 -0.0001 0.001 -0.0001 0.9 -0.001 0.0000001 -0.001 0.000001 -0.001 0.00001 -0.001 0.0001 -0.001 0.001 -0.001 0.9 diff --git a/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..d26f428 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2639075565 +0.000001 0.000001 -0.2639123544 +0.000001 0.00001 -0.2639274433 +0.000001 0.0001 +0.000001 0.001 diff --git a/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ index a8ff311..ac34661 100644 --- a/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.1910224148 -0.1887751856 -0.0000001 0.000001 -0.1910692319 -0.1891540076 -0.0000001 0.00001 -0.1911016685 -0.1896415867 -0.0000001 0.0001 -0.1911252626 -0.1911391256 -0.0000001 0.001 -0.1923179051 -0.2003561985 -0.0000001 0.9 -0.1924200191 -0.2005803012 0.000001 0.0000001 -0.1910250446 -0.1887749677 0.000001 0.000001 -0.1910718605 -0.1891537930 0.000001 0.00001 -0.1911042949 -0.1896413793 0.000001 0.0001 -0.1911278808 -0.1911389579 0.000001 0.001 -0.1923205142 -0.2003561161 -0.000001 0.9 -0.1924225616 -0.2005801739 -0.00001 0.0000001 -0.1910427512 -0.1887774715 -0.00001 0.000001 -0.1910895733 -0.1891563052 -0.00001 0.00001 -0.1911220287 -0.1896439283 -0.00001 0.0001 -0.1911457016 -0.1911416561 -0.00001 0.001 -0.1923384513 -0.2003589304 -0.00001 0.9 -0.1924405157 -0.2005830655 -0.0001 0.0000001 -0.1910754883 -0.1887810824 -0.0001 0.000001 -0.1911223284 -0.1891599160 -0.0001 0.00001 -0.1911548192 -0.1896475671 -0.0001 0.0001 -0.1911786288 -0.1911454646 -0.0001 0.001 -0.1923718183 -0.2003626893 -0.0001 0.9 -0.1924738880 -0.2005870045 -0.001 0.0000001 -0.1911012004 -0.1887599087 -0.001 0.000001 -0.1911479789 -0.1891387846 -0.001 0.00001 -0.1911803845 -0.1896265776 -0.001 0.0001 -0.1912039467 -0.1911254206 -0.001 0.001 -0.1923959771 -0.2003436089 -0.001 0.9 -0.1924955541 -0.2005661058 diff --git a/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..06863f7 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1904586974 +0.000001 0.000001 -0.1907889270 +0.000001 0.00001 -0.1912353099 +0.000001 0.0001 -0.1926782626 +0.000001 0.001 -0.2005801739 diff --git a/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ index 44ed863..382b5a8 100644 --- a/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0991671184 -0.0969122841 -0.0000001 0.000001 -0.0991758746 -0.0969705654 -0.0000001 0.00001 -0.0991973075 -0.0971184641 -0.0000001 0.0001 -0.0992962796 -0.0977161954 -0.0000001 0.001 -0.0997980379 -0.1023166216 -0.0000001 0.9 -0.1002103463 -0.1027294681 0.000001 0.0000001 -0.0991676528 -0.0969123250 0.000001 0.000001 -0.0991764117 -0.0969706066 0.000001 0.00001 -0.0991978615 -0.0971185054 0.000001 0.0001 -0.0992968646 -0.0977162358 0.000001 0.001 -0.0997986736 -0.1023166910 -0.000001 0.9 -0.1002109853 -0.1027295338 -0.00001 0.0000001 -0.0991701387 -0.0969127994 -0.00001 0.000001 -0.0991788980 -0.0969710814 -0.00001 0.00001 -0.0992003612 -0.0971189832 -0.00001 0.0001 -0.0992993595 -0.0977167067 -0.00001 0.001 -0.0998011595 -0.1023172116 -0.00001 0.9 -0.1002134037 -0.1027300487 -0.0001 0.0000001 -0.0991783311 -0.0969130588 -0.0001 0.000001 -0.0991871002 -0.0969713414 -0.0001 0.00001 -0.0992086046 -0.0971192347 -0.0001 0.0001 -0.0993077459 -0.0977169657 -0.0001 0.001 -0.0998099527 -0.1023177486 -0.0001 0.9 -0.1002223646 -0.1027305614 -0.001 0.0000001 -0.0992911349 -0.0969267480 -0.001 0.000001 -0.0992999219 -0.0969850571 -0.001 0.00001 -0.0993215280 -0.0971330037 -0.001 0.0001 -0.0994211451 -0.0977312419 -0.001 0.001 -0.0999241820 -0.1023351969 -0.001 0.9 -0.1003358248 -0.1027475359 diff --git a/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..6f6b238 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0979838822 +0.000001 0.000001 -0.0980341667 +0.000001 0.00001 -0.0981606862 +0.000001 0.0001 -0.0986689683 +0.000001 0.001 -0.1027295338 diff --git a/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ index e4f10ca..345a980 100644 --- a/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.0898909198 -0.0864188279 -0.0000001 0.000001 -0.0898987524 -0.0864586033 -0.0000001 0.00001 -0.0898987937 -0.0865179786 -0.0000001 0.0001 -0.0899315892 -0.0866506807 -0.0000001 0.001 -0.0901004564 -0.0897946589 -0.0000001 0.9 -0.0910218589 -0.0906187605 0.000001 0.0000001 -0.0898914628 -0.0864189964 0.000001 0.000001 -0.0898992950 -0.0864587718 0.000001 0.00001 -0.0898993363 -0.0865181472 0.000001 0.0001 -0.0899321312 -0.0866508484 0.000001 0.001 -0.0901009876 -0.0897948404 -0.000001 0.9 -0.0910223683 -0.0906189330 -0.00001 0.0000001 -0.0898944472 -0.0864195144 -0.00001 0.000001 -0.0899022797 -0.0864592902 -0.00001 0.00001 -0.0899023207 -0.0865186655 -0.00001 0.0001 -0.0899351137 -0.0866513642 -0.00001 0.001 -0.0901040120 -0.0897954440 -0.00001 0.9 -0.0910253864 -0.0906195330 -0.0001 0.0000001 -0.0898949900 -0.0864200375 -0.0001 0.000001 -0.0899028217 -0.0864598126 -0.0001 0.00001 -0.0899028625 -0.0865191873 -0.0001 0.0001 -0.0899356517 -0.0866518798 -0.0001 0.001 -0.0901045146 -0.0897959116 -0.0001 0.9 -0.0910258461 -0.0906199874 -0.001 0.0000001 -0.0899944211 -0.0864272078 -0.001 0.000001 -0.0900022778 -0.0864670097 -0.001 0.00001 -0.0900022823 -0.0865263991 -0.001 0.0001 -0.0900350281 -0.0866590568 -0.001 0.001 -0.0902040999 -0.0898051589 -0.001 0.9 -0.0911274615 -0.0906296987 diff --git a/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..f0505ad --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0875547683 +0.000001 0.000001 -0.0875877449 +0.000001 0.00001 -0.0876470911 +0.000001 0.0001 -0.0877522895 +0.000001 0.001 -0.0906189330 diff --git a/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ index bf88755..60db116 100644 --- a/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.5827616762 -0.6544674672 -0.0000001 0.000001 -0.5828205123 -0.6547920131 -0.0000001 0.00001 -0.5829669903 -0.6556126930 -0.0000001 0.0001 -0.5831232493 -0.6568280620 -0.0000001 0.001 -0.5842739616 -0.6640676326 -0.0000001 0.9 -0.5842369195 -0.6641457024 0.000001 0.0000001 -0.5827698689 -0.6544705857 0.000001 0.000001 -0.5828287082 -0.6547951288 0.000001 0.00001 -0.5829751961 -0.6556158031 0.000001 0.0001 -0.5831314705 -0.6568311534 0.000001 0.001 -0.5842822170 -0.6640706394 -0.000001 0.9 -0.5842452482 -0.6641487352 -0.00001 0.0000001 -0.5828025035 -0.6544816366 -0.00001 0.000001 -0.5828613370 -0.6548061681 -0.00001 0.00001 -0.5830078153 -0.6556268217 -0.00001 0.0001 -0.5831640812 -0.6568420917 -0.00001 0.001 -0.5843146870 -0.6640812636 -0.00001 0.9 -0.5842779259 -0.6641594582 -0.0001 0.0000001 -0.5828680601 -0.6545056491 -0.0001 0.000001 -0.5829269049 -0.6548301574 -0.0001 0.00001 -0.5830734339 -0.6556507706 -0.0001 0.0001 -0.5832297766 -0.6568659016 -0.0001 0.001 -0.5843805337 -0.6641044061 -0.0001 0.9 -0.5843442892 -0.6641828323 -0.001 0.0000001 -0.5829092746 -0.6545317475 -0.001 0.000001 -0.5829679967 -0.6548562501 -0.001 0.00001 -0.5831141781 -0.6556768787 -0.001 0.0001 -0.5832701887 -0.6568921838 -0.001 0.001 -0.5844184016 -0.6641304011 -0.001 0.9 -0.5843809708 -0.6642084119 diff --git a/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..193f358 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6555700928 +0.000001 0.000001 -0.6558626153 +0.000001 0.00001 -0.6566010826 +0.000001 0.0001 -0.6577388477 +0.000001 0.001 -0.6641487352 diff --git a/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ index e37793e..f0af2a8 100644 --- a/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2927721836 -0.3270100979 -0.0000001 0.000001 -0.2927934215 -0.3271014921 -0.0000001 0.00001 -0.2928537955 -0.3273787243 -0.0000001 0.0001 -0.2930256551 -0.3281759985 -0.0000001 0.001 -0.2937550176 -0.3322515111 -0.0000001 0.9 -0.2942471723 -0.3326708990 0.000001 0.0000001 -0.2927726336 -0.3270101673 0.000001 0.000001 -0.2927938827 -0.3271015616 0.000001 0.00001 -0.2928542714 -0.3273787945 0.000001 0.0001 -0.2930261551 -0.3281760704 0.000001 0.001 -0.2937554972 -0.3322515964 -0.000001 0.9 -0.2942476391 -0.3326709826 -0.00001 0.0000001 -0.2927787049 -0.3270097539 -0.00001 0.000001 -0.2927999714 -0.3271011491 -0.00001 0.00001 -0.2928603860 -0.3273783859 -0.00001 0.0001 -0.2930323284 -0.3281756697 -0.00001 0.001 -0.2937618066 -0.3322513012 -0.00001 0.9 -0.2942539993 -0.3326707171 -0.0001 0.0000001 -0.2928077535 -0.3270198514 -0.0001 0.000001 -0.2928290526 -0.3271112492 -0.0001 0.00001 -0.2928895191 -0.3273885056 -0.0001 0.0001 -0.2930614259 -0.3281858257 -0.0001 0.001 -0.2937906878 -0.3322616414 -0.0001 0.9 -0.2942830491 -0.3326811124 -0.001 0.0000001 -0.2928795938 -0.3270423577 -0.001 0.000001 -0.2929009901 -0.3271337595 -0.001 0.00001 -0.2929615619 -0.3274110403 -0.001 0.0001 -0.2931335561 -0.3282084768 -0.001 0.001 -0.2938616869 -0.3322844798 -0.001 0.9 -0.2943543145 -0.3327040644 diff --git a/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..40b6fb0 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3280743959 +0.000001 0.000001 -0.3281526740 +0.000001 0.00001 -0.3283958580 +0.000001 0.0001 -0.3290988586 +0.000001 0.001 -0.3326709826 diff --git a/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ index 3a2e556..1e45595 100644 --- a/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2973058817 -0.3313842662 -0.0000001 0.000001 -0.2973417407 -0.3315516396 -0.0000001 0.00001 -0.2974067171 -0.3319327429 -0.0000001 0.0001 -0.2976141815 -0.3329810380 -0.0000001 0.001 -0.2987594728 -0.3388744610 -0.0000001 0.9 -0.2988630395 -0.3389928908 0.000001 0.0000001 -0.2973052698 -0.3313829884 0.000001 0.000001 -0.2973411577 -0.3315503628 0.000001 0.00001 -0.2974061715 -0.3319314679 0.000001 0.0001 -0.2976136819 -0.3329797584 0.000001 0.001 -0.2987589921 -0.3388732230 -0.000001 0.9 -0.2988625452 -0.3389916532 -0.00001 0.0000001 -0.2973101735 -0.3313822708 -0.00001 0.000001 -0.2973460801 -0.3315496442 -0.00001 0.00001 -0.2974111280 -0.3319307541 -0.00001 0.0001 -0.2976186852 -0.3329790257 -0.00001 0.001 -0.2987641191 -0.3388725005 -0.00001 0.9 -0.2988677113 -0.3389909716 -0.0001 0.0000001 -0.2973397479 -0.3313920193 -0.0001 0.000001 -0.2973756701 -0.3315593977 -0.0001 0.00001 -0.2974407070 -0.3319405267 -0.0001 0.0001 -0.2976479260 -0.3329888277 -0.0001 0.001 -0.2987927354 -0.3388827196 -0.0001 0.9 -0.2988959404 -0.3390010987 -0.001 0.0000001 -0.2974394018 -0.3314291358 -0.001 0.000001 -0.2974755758 -0.3315965092 -0.001 0.00001 -0.2975409405 -0.3319776589 -0.001 0.0001 -0.2977484377 -0.3330259596 -0.001 0.001 -0.2988932547 -0.3389198452 -0.001 0.9 -0.2989964286 -0.3390383817 diff --git a/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..be819d1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3325245864 +0.000001 0.000001 -0.3326702943 +0.000001 0.00001 -0.3330179010 +0.000001 0.0001 -0.3339667943 +0.000001 0.001 -0.3389916532 diff --git a/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ index 6787095..40e25ff 100644 --- a/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2807159009 -0.3151234313 -0.0000001 0.000001 -0.2807171187 -0.3151342543 -0.0000001 0.00001 -0.2807668657 -0.3152281895 -0.0000001 0.0001 -0.2808462069 -0.3154493064 -0.0000001 0.001 -0.2810142545 -0.3177608916 -0.0000001 0.9 -0.2822696445 -0.3185887798 0.000001 0.0000001 -0.2807166136 -0.3151237818 0.000001 0.000001 -0.2807178316 -0.3151346049 0.000001 0.00001 -0.2807675788 -0.3152285402 0.000001 0.0001 -0.2808469218 -0.3154496582 0.000001 0.001 -0.2810149746 -0.3177612483 -0.000001 0.9 -0.2822703829 -0.3185891355 -0.00001 0.0000001 -0.2807305745 -0.3151299713 -0.00001 0.000001 -0.2807317964 -0.3151407967 -0.00001 0.00001 -0.2807815474 -0.3152347328 -0.00001 0.0001 -0.2808609321 -0.3154558787 -0.00001 0.001 -0.2810291616 -0.3177676086 -0.00001 0.9 -0.2822849172 -0.3185954658 -0.0001 0.0000001 -0.2807337472 -0.3151316675 -0.0001 0.000001 -0.2807349698 -0.3151424934 -0.0001 0.00001 -0.2807847203 -0.3152364288 -0.0001 0.0001 -0.2808641070 -0.3154575732 -0.0001 0.001 -0.2810323618 -0.3177693229 -0.0001 0.9 -0.2822881860 -0.3185971876 -0.001 0.0000001 -0.2807202591 -0.3151216644 -0.001 0.000001 -0.2807214532 -0.3151324863 -0.001 0.00001 -0.2807712167 -0.3152263966 -0.001 0.0001 -0.2808503400 -0.3154474767 -0.001 0.001 -0.2810167354 -0.3177586841 -0.001 0.9 -0.2822750053 -0.3185870414 diff --git a/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..a14dd60 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3161054501 +0.000001 0.000001 -0.3161151776 +0.000001 0.00001 -0.3161814126 +0.000001 0.0001 -0.3163541182 +0.000001 0.001 -0.3185891355 diff --git a/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ index 5636763..911760a 100644 --- a/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.6155158016 -0.6979557168 -0.0000001 0.000001 -0.6155571981 -0.6984179853 -0.0000001 0.00001 -0.6156044790 -0.6992192476 -0.0000001 0.0001 -0.6155184691 -0.6997463540 -0.0000001 0.001 -0.6162731539 -0.7080935441 -0.0000001 0.9 -0.6165716694 -0.7084831078 0.000001 0.0000001 -0.6155242198 -0.6979584116 0.000001 0.000001 -0.6155656141 -0.6984206804 0.000001 0.00001 -0.6156128891 -0.6992219504 0.000001 0.0001 -0.6155268809 -0.6997490485 0.000001 0.001 -0.6162814826 -0.7080962173 -0.000001 0.9 -0.6165800225 -0.7084857992 -0.00001 0.0000001 -0.6155643259 -0.6979720918 -0.00001 0.000001 -0.6156057352 -0.6984343604 -0.00001 0.00001 -0.6156530443 -0.6992356599 -0.00001 0.0001 -0.6155670529 -0.6997626907 -0.00001 0.001 -0.6163218596 -0.7081099117 -0.00001 0.9 -0.6166206098 -0.7084995806 -0.0001 0.0000001 -0.6155875926 -0.6979777171 -0.0001 0.000001 -0.6156290140 -0.6984399737 -0.0001 0.00001 -0.6156763521 -0.6992413049 -0.0001 0.0001 -0.6155904024 -0.6997682531 -0.0001 0.001 -0.6163453038 -0.7081155807 -0.0001 0.9 -0.6166442821 -0.7085054166 -0.001 0.0000001 -0.6157693269 -0.6980347610 -0.001 0.000001 -0.6158107874 -0.6984970515 -0.001 0.00001 -0.6158582391 -0.6992986274 -0.001 0.0001 -0.6157723709 -0.6998255143 -0.001 0.001 -0.6165280927 -0.7081743258 -0.001 0.9 -0.6168276880 -0.7085645651 diff --git a/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..2784154 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6990854081 +0.000001 0.000001 -0.6995114823 +0.000001 0.00001 -0.7002679192 +0.000001 0.0001 -0.7008755252 +0.000001 0.001 -0.7084857992 diff --git a/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ index a90c9f8..978b5d8 100644 --- a/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.5072703321 -0.5504116723 -0.0000001 0.000001 -0.5073392496 -0.5513436993 -0.0000001 0.00001 -0.5072483108 -0.5521474443 -0.0000001 0.0001 -0.5077149666 -0.5571250118 -0.0000001 0.001 -0.5088213980 -0.5679241615 -0.0000001 0.9 -0.5087909953 -0.5680314216 0.000001 0.0000001 -0.5072833360 -0.5504126295 0.000001 0.000001 -0.5073522405 -0.5513446531 0.000001 0.00001 -0.5072612774 -0.5521483856 0.000001 0.0001 -0.5077279424 -0.5571260918 0.000001 0.001 -0.5088342544 -0.5679250768 -0.000001 0.9 -0.5088037314 -0.5680322453 -0.00001 0.0000001 -0.5073439011 -0.5504252746 -0.00001 0.000001 -0.5074128249 -0.5513572788 -0.00001 0.00001 -0.5073219113 -0.5521610553 -0.00001 0.0001 -0.5077888420 -0.5571389664 -0.00001 0.001 -0.5088952048 -0.5679372473 -0.00001 0.9 -0.5088647668 -0.5680444809 -0.0001 0.0000001 -0.5074203990 -0.5504348301 -0.0001 0.000001 -0.5074892740 -0.5513667624 -0.0001 0.00001 -0.5073982781 -0.5521703795 -0.0001 0.0001 -0.5078652270 -0.5571489077 -0.0001 0.001 -0.5089715893 -0.5679460701 -0.0001 0.9 -0.5089405084 -0.5680527549 -0.001 0.0000001 -0.5075100738 -0.5504405892 -0.001 0.000001 -0.5075786542 -0.5513724651 -0.001 0.00001 -0.5074871456 -0.5521757743 -0.001 0.0001 -0.5079535473 -0.5571562815 -0.001 0.001 -0.5090574359 -0.5679527319 -0.001 0.9 -0.5090234902 -0.5680567530 diff --git a/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..659eb3e --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.5522413662 +0.000001 0.000001 -0.5531015225 +0.000001 0.00001 -0.5539779456 +0.000001 0.0001 -0.5584287369 +0.000001 0.001 -0.5680322453 diff --git a/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ index 7755cd9..9a44336 100644 --- a/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.4034548962 -0.4438693765 -0.0000001 0.000001 -0.4034992247 -0.4442689325 -0.0000001 0.00001 -0.4035101258 -0.4448180607 -0.0000001 0.0001 -0.4034649366 -0.4458975584 -0.0000001 0.001 -0.4043770435 -0.4536710604 -0.0000001 0.9 -0.4047241522 -0.4541026727 0.000001 0.0000001 -0.4034612218 -0.4438709865 0.000001 0.000001 -0.4035055503 -0.4442705453 0.000001 0.00001 -0.4035164489 -0.4448196775 0.000001 0.0001 -0.4034712609 -0.4458991793 0.000001 0.001 -0.4043833736 -0.4536727542 -0.000001 0.9 -0.4047304402 -0.4541043367 -0.00001 0.0000001 -0.4034890447 -0.4438792255 -0.00001 0.000001 -0.4035333846 -0.4442787896 -0.00001 0.00001 -0.4035443041 -0.4448279464 -0.00001 0.0001 -0.4034991551 -0.4459074643 -0.00001 0.001 -0.4044114468 -0.4536811431 -0.00001 0.9 -0.4047586291 -0.4541127947 -0.0001 0.0000001 -0.4035342914 -0.4438875104 -0.0001 0.000001 -0.4035786495 -0.4442870806 -0.0001 0.00001 -0.4035895945 -0.4448362775 -0.0001 0.0001 -0.4035445111 -0.4459157640 -0.0001 0.001 -0.4044571584 -0.4536899138 -0.0001 0.9 -0.4048043416 -0.4541215377 -0.001 0.0000001 -0.4035594384 -0.4438745481 -0.001 0.000001 -0.4036037413 -0.4442741773 -0.001 0.00001 -0.4036145373 -0.4448234245 -0.001 0.0001 -0.4035690998 -0.4459028486 -0.001 0.001 -0.4044814144 -0.4536792593 -0.001 0.9 -0.4048268357 -0.4541099120 diff --git a/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..3023f74 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4453068050 +0.000001 0.000001 -0.4456632607 +0.000001 0.00001 -0.4461987576 +0.000001 0.0001 -0.4472980971 +0.000001 0.001 -0.4541043367 diff --git a/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ index 033c7a1..7745362 100644 --- a/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.3019655595 -0.3412674093 -0.0000001 0.000001 -0.3019677631 -0.3412891236 -0.0000001 0.00001 -0.3020077909 -0.3414485631 -0.0000001 0.0001 -0.3019852991 -0.3415953370 -0.0000001 0.001 -0.3021602714 -0.3446032087 -0.0000001 0.9 -0.3030235943 -0.3453402950 0.000001 0.0000001 -0.3019660895 -0.3412674865 0.000001 0.000001 -0.3019682930 -0.3412892008 0.000001 0.00001 -0.3020083195 -0.3414486400 0.000001 0.0001 -0.3019858272 -0.3415954146 0.000001 0.001 -0.3021607885 -0.3446032912 -0.000001 0.9 -0.3030240948 -0.3453403786 -0.00001 0.0000001 -0.3019812577 -0.3412733536 -0.00001 0.000001 -0.3019834625 -0.3412950682 -0.00001 0.00001 -0.3020234938 -0.3414545068 -0.00001 0.0001 -0.3020009891 -0.3416012892 -0.00001 0.001 -0.3021760790 -0.3446093159 -0.00001 0.9 -0.3030395360 -0.3453464303 -0.0001 0.0000001 -0.3019866427 -0.3412741506 -0.0001 0.000001 -0.3019888468 -0.3412958646 -0.0001 0.00001 -0.3020288720 -0.3414553003 -0.0001 0.0001 -0.3020063657 -0.3416020908 -0.0001 0.001 -0.3021814098 -0.3446101737 -0.0001 0.9 -0.3030448927 -0.3453473334 -0.001 0.0000001 -0.3021730226 -0.3413205298 -0.001 0.000001 -0.3021752215 -0.3413422489 -0.001 0.00001 -0.3022150042 -0.3415016557 -0.001 0.0001 -0.3021924289 -0.3416486566 -0.001 0.001 -0.3023658055 -0.3446583594 -0.001 0.9 -0.3032261562 -0.3453954747 diff --git a/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..911b833 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3421833908 +0.000001 0.000001 -0.3422033391 +0.000001 0.00001 -0.3423346770 +0.000001 0.0001 -0.3425000104 +0.000001 0.001 -0.3453403786 diff --git a/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ index ab37c8f..dcea1ef 100644 --- a/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.5697074535 -0.6299067275 -0.0000001 0.000001 -0.5699512225 -0.6308587321 -0.0000001 0.00001 -0.5701027823 -0.6318210180 -0.0000001 0.0001 -0.5706935171 -0.6345951697 -0.0000001 0.001 -0.5727811760 -0.6457347848 -0.0000001 0.9 -0.5726120576 -0.6456499271 0.000001 0.0000001 -0.5697158894 -0.6299039345 0.000001 0.000001 -0.5699596656 -0.6308559377 0.000001 0.00001 -0.5701112133 -0.6318182231 0.000001 0.0001 -0.5707020534 -0.6345924728 0.000001 0.001 -0.5727896996 -0.6457319883 -0.000001 0.9 -0.5726205613 -0.6456472076 -0.00001 0.0000001 -0.5697463953 -0.6298994818 -0.00001 0.000001 -0.5699901472 -0.6308514723 -0.00001 0.00001 -0.5701415861 -0.6318137570 -0.00001 0.0001 -0.5707323556 -0.6345881490 -0.00001 0.001 -0.5728202185 -0.6457272006 -0.00001 0.9 -0.5726510762 -0.6456425655 -0.0001 0.0000001 -0.5698151884 -0.6299153148 -0.0001 0.000001 -0.5700588264 -0.6308673746 -0.0001 0.00001 -0.5702101183 -0.6318297131 -0.0001 0.0001 -0.5707994859 -0.6346039676 -0.0001 0.001 -0.5728878605 -0.6457439357 -0.0001 0.9 -0.5727184616 -0.6456592587 -0.001 0.0000001 -0.5699300603 -0.6299356041 -0.001 0.000001 -0.5701730097 -0.6308877752 -0.001 0.00001 -0.5703232363 -0.6318501442 -0.001 0.0001 -0.5709117103 -0.6346254444 -0.001 0.001 -0.5729957578 -0.6457659667 -0.001 0.9 -0.5728237520 -0.6456813185 diff --git a/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..62af5f2 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6319443399 +0.000001 0.000001 -0.6327745467 +0.000001 0.00001 -0.6336789086 +0.000001 0.0001 -0.6361313721 +0.000001 0.001 -0.6456472076 diff --git a/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ index 5dafd08..3b943b0 100644 --- a/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.5482299411 -0.6090733313 -0.0000001 0.000001 -0.5482869159 -0.6092557894 -0.0000001 0.00001 -0.5484901145 -0.6098659780 -0.0000001 0.0001 -0.5487743171 -0.6109613165 -0.0000001 0.001 -0.5497084058 -0.6159697797 -0.0000001 0.9 -0.5502585727 -0.6163972135 0.000001 0.0000001 -0.5482338635 -0.6090747578 0.000001 0.000001 -0.5482908413 -0.6092572168 0.000001 0.00001 -0.5484940510 -0.6098674092 0.000001 0.0001 -0.5487782762 -0.6109627548 0.000001 0.001 -0.5497124101 -0.6159712465 -0.000001 0.9 -0.5502626230 -0.6163986848 -0.00001 0.0000001 -0.5482447753 -0.6090783104 -0.00001 0.000001 -0.5483017586 -0.6092607734 -0.00001 0.00001 -0.5485049892 -0.6098709828 -0.00001 0.0001 -0.5487892744 -0.6109663708 -0.00001 0.001 -0.5497234720 -0.6159749762 -0.00001 0.9 -0.5502737239 -0.6164024062 -0.0001 0.0000001 -0.5482773605 -0.6090905225 -0.0001 0.000001 -0.5483343594 -0.6092729970 -0.0001 0.00001 -0.5485376298 -0.6098832461 -0.0001 0.0001 -0.5488221499 -0.6109787891 -0.0001 0.001 -0.5497567791 -0.6159877706 -0.0001 0.9 -0.5503069237 -0.6164151445 -0.001 0.0000001 -0.5483699738 -0.6091187378 -0.001 0.000001 -0.5484269576 -0.6093012528 -0.001 0.00001 -0.5486302148 -0.6099116543 -0.001 0.0001 -0.5489149458 -0.6110076818 -0.001 0.001 -0.5498488025 -0.6160177300 -0.001 0.9 -0.5503988288 -0.6164449483 diff --git a/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..13431fe --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6102332774 +0.000001 0.000001 -0.6103937516 +0.000001 0.00001 -0.6109191337 +0.000001 0.0001 -0.6118960756 +0.000001 0.001 -0.6163986848 diff --git a/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ index 70a48c5..faeea19 100644 --- a/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2795339097 -0.3087121011 -0.0000001 0.000001 -0.2795529882 -0.3087632116 -0.0000001 0.00001 -0.2796113704 -0.3089460853 -0.0000001 0.0001 -0.2797516445 -0.3095061550 -0.0000001 0.001 -0.2808832578 -0.3137699571 -0.0000001 0.9 -0.2812095337 -0.3139860049 0.000001 0.0000001 -0.2795339629 -0.3087121173 0.000001 0.000001 -0.2795530441 -0.3087632278 0.000001 0.00001 -0.2796114328 -0.3089461015 0.000001 0.0001 -0.2797517320 -0.3095061687 0.000001 0.001 -0.2808833299 -0.3137699691 -0.000001 0.9 -0.2812096480 -0.3139860225 -0.00001 0.0000001 -0.2795359940 -0.3087118486 -0.00001 0.000001 -0.2795550796 -0.3087629593 -0.00001 0.00001 -0.2796134821 -0.3089458335 -0.00001 0.0001 -0.2797538405 -0.3095059112 -0.00001 0.001 -0.2808854268 -0.3137697341 -0.00001 0.9 -0.2812117662 -0.3139858167 -0.0001 0.0000001 -0.2795602422 -0.3087191605 -0.0001 0.000001 -0.2795793258 -0.3087702717 -0.0001 0.00001 -0.2796377419 -0.3089531513 -0.0001 0.0001 -0.2797780881 -0.3095132698 -0.0001 0.001 -0.2809095868 -0.3137773633 -0.0001 0.9 -0.2812358642 -0.3139934140 -0.001 0.0000001 -0.2796418781 -0.3087440484 -0.001 0.000001 -0.2796609856 -0.3087951650 -0.001 0.00001 -0.2797194755 -0.3089780729 -0.001 0.0001 -0.2798601849 -0.3095383689 -0.001 0.001 -0.2809919364 -0.3138034214 -0.001 0.9 -0.2813165783 -0.3140194899 diff --git a/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..c96a134 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3097138381 +0.000001 0.000001 -0.3097572013 +0.000001 0.00001 -0.3099161297 +0.000001 0.0001 -0.3104202721 +0.000001 0.001 -0.3139860225 diff --git a/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ index c1c1005..7169f55 100644 --- a/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2768033190 -0.3067820882 -0.0000001 0.000001 -0.2768252152 -0.3068395073 -0.0000001 0.00001 -0.2768937924 -0.3070128504 -0.0000001 0.0001 -0.2770216886 -0.3074854455 -0.0000001 0.001 -0.2777686628 -0.3106407173 -0.0000001 0.9 -0.2781646668 -0.3109172382 0.000001 0.0000001 -0.2768035170 -0.3067822909 0.000001 0.000001 -0.2768254135 -0.3068397102 0.000001 0.00001 -0.2768939863 -0.3070130537 0.000001 0.0001 -0.2770218803 -0.3074856497 0.000001 0.001 -0.2777688063 -0.3106409359 -0.000001 0.9 -0.2781647820 -0.3109174560 -0.00001 0.0000001 -0.2768106935 -0.3067842343 -0.00001 0.000001 -0.2768325898 -0.3068416542 -0.00001 0.00001 -0.2769011548 -0.3070149992 -0.00001 0.0001 -0.2770290295 -0.3074876031 -0.00001 0.001 -0.2777759201 -0.3106429845 -0.00001 0.9 -0.2781717972 -0.3109194985 -0.0001 0.0000001 -0.2768221622 -0.3067914581 -0.0001 0.000001 -0.2768440651 -0.3068488781 -0.0001 0.00001 -0.2769126555 -0.3070222265 -0.0001 0.0001 -0.2770406337 -0.3074948421 -0.0001 0.001 -0.2777874338 -0.3106502055 -0.0001 0.9 -0.2781837640 -0.3109267847 -0.001 0.0000001 -0.2768817278 -0.3068022309 -0.001 0.000001 -0.2769036685 -0.3068596474 -0.001 0.00001 -0.2769724098 -0.3070330021 -0.001 0.0001 -0.2771003382 -0.3075055871 -0.001 0.001 -0.2778477496 -0.3106611917 -0.001 0.9 -0.2782453599 -0.3109378064 diff --git a/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..6d14518 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3075802086 +0.000001 0.000001 -0.3076284413 +0.000001 0.00001 -0.3077730411 +0.000001 0.0001 -0.3082045086 +0.000001 0.001 -0.3109174560 diff --git a/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ index 57c06ef..dea95e0 100644 --- a/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2819582953 -0.3113751187 -0.0000001 0.000001 -0.2819965419 -0.3114909600 -0.0000001 0.00001 -0.2820767854 -0.3117698676 -0.0000001 0.0001 -0.2823313325 -0.3127855488 -0.0000001 0.001 -0.2835139644 -0.3178756000 -0.0000001 0.9 -0.2836384133 -0.3179832388 0.000001 0.0000001 -0.2819588054 -0.3113744610 0.000001 0.000001 -0.2819970568 -0.3114903021 0.000001 0.00001 -0.2820773095 -0.3117692096 0.000001 0.0001 -0.2823318882 -0.3127848877 0.000001 0.001 -0.2835145762 -0.3178749355 -0.000001 0.9 -0.2836390724 -0.3179825858 -0.00001 0.0000001 -0.2819647870 -0.3113743191 -0.00001 0.000001 -0.2820030362 -0.3114901609 -0.00001 0.00001 -0.2820832798 -0.3117690674 -0.00001 0.0001 -0.2823378348 -0.3127847597 -0.00001 0.001 -0.2835206138 -0.3178748752 -0.00001 0.9 -0.2836449178 -0.3179825251 -0.0001 0.0000001 -0.2820015289 -0.3113920137 -0.0001 0.000001 -0.2820397658 -0.3115078569 -0.0001 0.00001 -0.2821200138 -0.3117867820 -0.0001 0.0001 -0.2823743736 -0.3128024650 -0.0001 0.001 -0.2835573962 -0.3178931724 -0.0001 0.9 -0.2836819404 -0.3180008078 -0.001 0.0000001 -0.2821951489 -0.3114362580 -0.001 0.000001 -0.2822334370 -0.3115521189 -0.001 0.00001 -0.2823138776 -0.3118311117 -0.001 0.0001 -0.2825678431 -0.3128469938 -0.001 0.001 -0.2837554042 -0.3179401514 -0.001 0.9 -0.2838788558 -0.3180476622 diff --git a/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..eb1f9b3 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3124619438 +0.000001 0.000001 -0.3125613995 +0.000001 0.00001 -0.3128065853 +0.000001 0.0001 -0.3137207128 +0.000001 0.001 -0.3179825858 diff --git a/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ index 7f3a2bc..51979a6 100644 --- a/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2861286956 -0.3149067778 -0.0000001 0.000001 -0.2861789230 -0.3150791730 -0.0000001 0.00001 -0.2862811749 -0.3154906417 -0.0000001 0.0001 -0.2865399215 -0.3167203585 -0.0000001 0.001 -0.2880828602 -0.3230634199 -0.0000001 0.9 -0.2881348910 -0.3231339166 0.000001 0.0000001 -0.2861286507 -0.3149046100 0.000001 0.000001 -0.2861788871 -0.3150770060 0.000001 0.00001 -0.2862811514 -0.3154884750 0.000001 0.0001 -0.2865398956 -0.3167181811 0.000001 0.001 -0.2880829825 -0.3230612635 -0.000001 0.9 -0.2881350255 -0.3231317844 -0.00001 0.0000001 -0.2861407588 -0.3149057376 -0.00001 0.000001 -0.2861910104 -0.3150781321 -0.00001 0.00001 -0.2862933071 -0.3154895972 -0.00001 0.0001 -0.2865520929 -0.3167193004 -0.00001 0.001 -0.2880955089 -0.3230622803 -0.00001 0.9 -0.2881476794 -0.3231329099 -0.0001 0.0000001 -0.2861704934 -0.3149119168 -0.0001 0.000001 -0.2862207158 -0.3150843186 -0.0001 0.00001 -0.2863229647 -0.3154958078 -0.0001 0.0001 -0.2865812070 -0.3167254618 -0.0001 0.001 -0.2881250777 -0.3230692154 -0.0001 0.9 -0.2881768672 -0.3231397589 -0.001 0.0000001 -0.2862674104 -0.3149351281 -0.001 0.000001 -0.2863177347 -0.3151075315 -0.001 0.00001 -0.2864201329 -0.3155190148 -0.001 0.0001 -0.2866784823 -0.3167487603 -0.001 0.001 -0.2882243783 -0.3230924886 -0.001 0.9 -0.2882763782 -0.3231634628 diff --git a/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..dae4aaf --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3162534215 +0.000001 0.000001 -0.3164044677 +0.000001 0.00001 -0.3167737437 +0.000001 0.0001 -0.3179058477 +0.000001 0.001 -0.3231317844 diff --git a/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ index 3ef0191..49513ec 100644 --- a/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.3754850718 -0.4057080758 -0.0000001 0.000001 -0.3755323173 -0.4059802930 -0.0000001 0.00001 -0.3755988779 -0.4064269818 -0.0000001 0.0001 -0.3758139909 -0.4080150185 -0.0000001 0.001 -0.3766651330 -0.4140046337 -0.0000001 0.9 -0.3770581023 -0.4143966308 0.000001 0.0000001 -0.3754899526 -0.4057097128 0.000001 0.000001 -0.3755371997 -0.4059819292 0.000001 0.00001 -0.3756037672 -0.4064286181 0.000001 0.0001 -0.3758188909 -0.4080166518 0.000001 0.001 -0.3766700056 -0.4140062225 -0.000001 0.9 -0.3770629587 -0.4143981993 -0.00001 0.0000001 -0.3754981980 -0.4057105128 -0.00001 0.000001 -0.3755454475 -0.4059827295 -0.00001 0.00001 -0.3756120352 -0.4064294336 -0.00001 0.0001 -0.3758271983 -0.4080174871 -0.00001 0.001 -0.3766782363 -0.4140070222 -0.00001 0.9 -0.3770712248 -0.4143989354 -0.0001 0.0000001 -0.3755699862 -0.4057364272 -0.0001 0.000001 -0.3756172273 -0.4060086438 -0.0001 0.00001 -0.3756838230 -0.4064553663 -0.0001 0.0001 -0.3758991900 -0.4080435062 -0.0001 0.001 -0.3767497590 -0.4140328641 -0.0001 0.9 -0.3771431859 -0.4144249734 -0.001 0.0000001 -0.3756766717 -0.4057649235 -0.001 0.000001 -0.3757237084 -0.4060372151 -0.001 0.00001 -0.3757898660 -0.4064839323 -0.001 0.0001 -0.3760045701 -0.4080721955 -0.001 0.001 -0.3768514267 -0.4140633047 -0.001 0.9 -0.3772439671 -0.4144544545 diff --git a/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..bb39891 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4070079444 +0.000001 0.000001 -0.4072504219 +0.000001 0.00001 -0.4076651371 +0.000001 0.0001 -0.4091219916 +0.000001 0.001 -0.4143981993 diff --git a/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ b/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ index 7a67bbb..20057fa 100644 --- a/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ +++ b/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ @@ -1,31 +1,6 @@ # thresh_dens thresh_WF LDA_PSI PBE_PSI -0.0000001 0.0000001 -0.2697844700 -0.3000332669 -0.0000001 0.000001 -0.2697859751 -0.3000362395 -0.0000001 0.00001 -0.2698103320 -0.3000735390 -0.0000001 0.0001 -0.2698962229 -0.3002193791 -0.0000001 0.001 -0.2700486285 -0.3010098994 -0.0000001 0.9 -0.2714232126 -0.3017745534 0.000001 0.0000001 -0.2697846890 -0.3000333754 0.000001 0.000001 -0.2697861941 -0.3000363480 0.000001 0.00001 -0.2698105510 -0.3000736475 0.000001 0.0001 -0.2698964429 -0.3002194877 0.000001 0.001 -0.2700488505 -0.3010100081 -0.000001 0.9 -0.2714234422 -0.3017746620 -0.00001 0.0000001 -0.2697870937 -0.3000352265 -0.00001 0.000001 -0.2697886014 -0.3000381992 -0.00001 0.00001 -0.2698129678 -0.3000754997 -0.00001 0.0001 -0.2698989162 -0.3002213492 -0.00001 0.001 -0.2700513066 -0.3010118671 -0.00001 0.9 -0.2714261091 -0.3017765030 -0.0001 0.0000001 -0.2697968802 -0.3000403226 -0.0001 0.000001 -0.2697983897 -0.3000432955 -0.0001 0.00001 -0.2698227653 -0.3000805963 -0.0001 0.0001 -0.2699087838 -0.3002264576 -0.0001 0.001 -0.2700612283 -0.3010169817 -0.0001 0.9 -0.2714364775 -0.3017816063 -0.001 0.0000001 -0.2698592561 -0.3000753430 -0.001 0.000001 -0.2698607702 -0.3000783158 -0.001 0.00001 -0.2698851589 -0.3001156123 -0.001 0.0001 -0.2699714976 -0.3002615325 -0.001 0.001 -0.2701244096 -0.3010520261 -0.001 0.9 -0.2715015425 -0.3018164816 diff --git a/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_PBE b/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..57ca7cf --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3008544974 +0.000001 0.000001 -0.3008570703 +0.000001 0.00001 -0.3008846889 +0.000001 0.0001 -0.3009958844 +0.000001 0.001 -0.3017746620 diff --git a/Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ new file mode 100644 index 0000000..9154141 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0334913720 -0.0314044883 +0.000001 0.000001 -0.0334110432 -0.0314141945 diff --git a/Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..1daba1d --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0333595620 diff --git a/Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..f697ebb --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_BeH_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0316156035 +0.000001 0.000001 -0.0316301926 diff --git a/Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ new file mode 100644 index 0000000..f96c7be --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0329839120 -0.0308291854 +0.000001 0.000001 -0.0329810432 -0.0308327741 diff --git a/Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..e2d5488 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0328435078 diff --git a/Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..a03162e --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Be_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0309018978 +0.000001 0.000001 -0.0309058663 diff --git a/Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ new file mode 100644 index 0000000..451d7f6 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0830413147 -0.0827202255 +0.000001 0.000001 -0.0831932125 -0.0831580758 diff --git a/Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..91c3635 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0849995981 diff --git a/Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..dff7e5c --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C2H2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0841454423 +0.000001 0.000001 -0.0844972150 diff --git a/Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ new file mode 100644 index 0000000..7b771a6 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0843373095 -0.0837835814 +0.000001 0.000001 -0.0845094304 -0.0843418756 diff --git a/Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..307ac4f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0864091926 diff --git a/Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..fe0ba97 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C2H4_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0853017555 +0.000001 0.000001 -0.0857644342 diff --git a/Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ new file mode 100644 index 0000000..e76f88a --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0858856653 -0.0852908847 +0.000001 0.000001 -0.0860614958 -0.0859077264 diff --git a/Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..8152092 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0880487061 diff --git a/Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..a52d487 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C2H6_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0869016089 +0.000001 0.000001 -0.0874225398 diff --git a/Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ new file mode 100644 index 0000000..1fa379d --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0418131528 -0.0409212445 +0.000001 0.000001 -0.0418520233 -0.0410206115 diff --git a/Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..ca459e4 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0428595974 diff --git a/Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..25a8f6c --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0416224541 +0.000001 0.000001 -0.0417000099 diff --git a/Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ new file mode 100644 index 0000000..add9623 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0397090909 -0.0393382976 +0.000001 0.000001 -0.0397462459 -0.0394229787 diff --git a/Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..3227208 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0408041037 diff --git a/Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..ad35416 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0400498133 +0.000001 0.000001 -0.0401159842 diff --git a/Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ new file mode 100644 index 0000000..a6417ae --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3163540414 -0.3783645051 +0.000001 0.000001 -0.3163530824 -0.3783617826 diff --git a/Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..8005048 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.3166216670 diff --git a/Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..e9ceaa4 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH3Cl_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3786144817 +0.000001 0.000001 -0.3786126601 diff --git a/Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ new file mode 100644 index 0000000..7421e9f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0418698190 -0.0411239817 +0.000001 0.000001 -0.0419258124 -0.0412694137 diff --git a/Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..e632c15 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0431407918 diff --git a/Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..af0218d --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH3_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0420034274 +0.000001 0.000001 -0.0421192719 diff --git a/Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ new file mode 100644 index 0000000..721aa1d --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0435682988 -0.0425385079 +0.000001 0.000001 -0.0436475682 -0.0427712720 diff --git a/Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..0b32d52 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0449201568 diff --git a/Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..ac0942f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH4_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0435010286 +0.000001 0.000001 -0.0436886902 diff --git a/Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ new file mode 100644 index 0000000..54d2f3c --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0403633835 -0.0396414707 +0.000001 0.000001 -0.0403873452 -0.0396917720 diff --git a/Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..431ffcc --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0413330236 diff --git a/Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..eded950 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CH_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0402562024 +0.000001 0.000001 -0.0402946019 diff --git a/Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ new file mode 100644 index 0000000..39cb5a4 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0893788935 -0.0900922424 +0.000001 0.000001 -0.0895040528 -0.0904539800 diff --git a/Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..82660a2 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0912622808 diff --git a/Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..4881544 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CN_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0914816627 +0.000001 0.000001 -0.0917698760 diff --git a/Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ new file mode 100644 index 0000000..60122c2 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1573935900 -0.1646368959 +0.000001 0.000001 -0.1575485383 -0.1653943041 diff --git a/Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..8e1a56e --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.1599940475 diff --git a/Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..66659b4 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CO2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1669704436 +0.000001 0.000001 -0.1676155784 diff --git a/Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ new file mode 100644 index 0000000..82de6d4 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0993645754 -0.1023411397 +0.000001 0.000001 -0.0994741098 -0.1027156603 diff --git a/Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..ffe74ba --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.1011940074 diff --git a/Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..f4d8c2e --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CO_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1038557350 +0.000001 0.000001 -0.1041569264 diff --git a/Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ new file mode 100644 index 0000000..b15846f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3022843098 -0.3499028909 +0.000001 0.000001 -0.3024623711 -0.3504331536 diff --git a/Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..a00e1b6 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.3044250300 diff --git a/Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..db74c11 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_CS_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3514515072 +0.000001 0.000001 -0.3518833082 diff --git a/Data/data_srDFT/data_VTZ/data_C_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_C_cc-pVTZ new file mode 100644 index 0000000..1bdc1e4 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0391120436 -0.0383612468 +0.000001 0.000001 -0.0391217833 -0.0383775223 diff --git a/Data/data_srDFT/data_VTZ/data_C_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_C_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..ad64ebb --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0399507934 diff --git a/Data/data_srDFT/data_VTZ/data_C_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_C_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..9013d91 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_C_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0388318844 +0.000001 0.000001 -0.0388437968 diff --git a/Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ new file mode 100644 index 0000000..195f361 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.5437289886 -0.6500369601 +0.000001 0.000001 -0.5439441589 -0.6509706229 diff --git a/Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..55b1c85 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.5463537745 diff --git a/Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..c52b287 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Cl2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6522393171 +0.000001 0.000001 -0.6530269890 diff --git a/Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ new file mode 100644 index 0000000..00a1978 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3391893850 -0.3973320241 +0.000001 0.000001 -0.3393119135 -0.3979366949 diff --git a/Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..869540b --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.3415421658 diff --git a/Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..98158e4 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_ClF_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3994336273 +0.000001 0.000001 -0.3999500115 diff --git a/Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ new file mode 100644 index 0000000..ff5be0c --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3291014472 -0.3847228193 +0.000001 0.000001 -0.3292424797 -0.3853447021 diff --git a/Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..a1dd622 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.3314613406 diff --git a/Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..60bc0db --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_ClO_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3867493061 +0.000001 0.000001 -0.3872732128 diff --git a/Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ new file mode 100644 index 0000000..d6ce363 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2698718387 -0.3223864694 +0.000001 0.000001 -0.2699339847 -0.3225634525 diff --git a/Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..0903e33 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2715730993 diff --git a/Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..7e7ba3b --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Cl_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3237101552 +0.000001 0.000001 -0.3238471121 diff --git a/Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ new file mode 100644 index 0000000..931154b --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1343180187 -0.1441594190 +0.000001 0.000001 -0.1343850159 -0.1445537800 diff --git a/Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..6eca1c5 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.1362903473 diff --git a/Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..06efb2a --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_F2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1460698445 +0.000001 0.000001 -0.1464129811 diff --git a/Data/data_srDFT/data_VTZ/data_F_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_F_cc-pVTZ new file mode 100644 index 0000000..2c75e9d --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_F_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0656094089 -0.0702381459 +0.000001 0.000001 -0.0656337602 -0.0703243387 diff --git a/Data/data_srDFT/data_VTZ/data_F_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_F_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..daf5cda --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_F_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0668752551 diff --git a/Data/data_srDFT/data_VTZ/data_F_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_F_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..b467407 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_F_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0713942535 +0.000001 0.000001 -0.0714603801 diff --git a/Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ new file mode 100644 index 0000000..8241bcf --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1001955355 -0.1027988338 +0.000001 0.000001 -0.1003304454 -0.1032939845 diff --git a/Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..d10b6d3 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.1022556869 diff --git a/Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..de5f23a --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2CO_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1044854922 +0.000001 0.000001 -0.1048952815 diff --git a/Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ new file mode 100644 index 0000000..b984316 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1186213295 -0.1236545787 +0.000001 0.000001 -0.1187068036 -0.1241096973 diff --git a/Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..74fa3b7 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.1207531841 diff --git a/Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..7c4c691 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2O2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1255424916 +0.000001 0.000001 -0.1259388153 diff --git a/Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ new file mode 100644 index 0000000..fa38521 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0604067415 -0.0625068703 +0.000001 0.000001 -0.0604687973 -0.0627099244 diff --git a/Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..58e3a27 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0617728354 diff --git a/Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..5107837 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2O_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0636801275 +0.000001 0.000001 -0.0638383694 diff --git a/Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ new file mode 100644 index 0000000..fc4c7be --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2610388522 -0.3083547747 +0.000001 0.000001 -0.2611232952 -0.3085933340 diff --git a/Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..ea6ea30 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2626564817 diff --git a/Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..957b763 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H2S_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3095275586 +0.000001 0.000001 -0.3097189283 diff --git a/Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ new file mode 100644 index 0000000..8a390af --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1024367861 -0.1048236630 +0.000001 0.000001 -0.1025636963 -0.1053391045 diff --git a/Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..3c5544e --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.1046418916 diff --git a/Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..75ae60b --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H3COH_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1066260122 +0.000001 0.000001 -0.1070648505 diff --git a/Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ new file mode 100644 index 0000000..8501a81 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3060035968 -0.3632382936 +0.000001 0.000001 -0.3060035799 -0.3632382992 diff --git a/Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..23e1c47 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.3060652147 diff --git a/Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..edc82d8 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H3CSH_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3632948256 +0.000001 0.000001 -0.3632948476 diff --git a/Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ new file mode 100644 index 0000000..b97331e --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0903217274 -0.0913394282 +0.000001 0.000001 -0.0904565864 -0.0917517175 diff --git a/Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..dd9be14 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0922521979 diff --git a/Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..37d4ee6 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HCN_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0928227646 +0.000001 0.000001 -0.0931527564 diff --git a/Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ new file mode 100644 index 0000000..5fcf9b1 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0990461979 -0.1018123299 +0.000001 0.000001 -0.0991530150 -0.1022143946 diff --git a/Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..68237a5 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.1010176480 diff --git a/Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..a49215e --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HCO_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1034265984 +0.000001 0.000001 -0.1037604316 diff --git a/Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ new file mode 100644 index 0000000..3cbe99e --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2717406829 -0.3244747776 +0.000001 0.000001 -0.2718131706 -0.3247069787 diff --git a/Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..439223a --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2733508003 diff --git a/Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..93a97d8 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HCl_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3257739769 +0.000001 0.000001 -0.3259580663 diff --git a/Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ new file mode 100644 index 0000000..7ec6f00 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0688159245 -0.0736933802 +0.000001 0.000001 -0.0688641021 -0.0738713009 diff --git a/Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..6f792cc --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0700725302 diff --git a/Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..2c13f84 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HF_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0748897417 +0.000001 0.000001 -0.0750259712 diff --git a/Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ new file mode 100644 index 0000000..c3b0ee8 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3328816296 -0.3979654546 +0.000001 0.000001 -0.3328828019 -0.3979690974 diff --git a/Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..e7750d2 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.3332313640 diff --git a/Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..8da4e26 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_HOCl_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3982917321 +0.000001 0.000001 -0.3982944488 diff --git a/Data/data_srDFT/data_VTZ/data_H_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_H_cc-pVTZ new file mode 100644 index 0000000..0c3a52c --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 +0.000001 0.000001 diff --git a/Data/data_srDFT/data_VTZ/data_H_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_H_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..94fa668 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 diff --git a/Data/data_srDFT/data_VTZ/data_H_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_H_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..48793aa --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_H_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 +0.000001 0.000001 diff --git a/Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ new file mode 100644 index 0000000..47ccced --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0509666104 -0.0445405979 +0.000001 0.000001 -0.0507682814 -0.0445450641 diff --git a/Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..4c8c237 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0504280869 diff --git a/Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..31cd264 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Li2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0448206473 +0.000001 0.000001 -0.0448323622 diff --git a/Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ new file mode 100644 index 0000000..7c3d22a --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0957363935 -0.0971760113 +0.000001 0.000001 -0.0956703114 -0.0973558117 diff --git a/Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..be1cd8c --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0966942647 diff --git a/Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..78c6773 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_LiF_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0985011531 +0.000001 0.000001 -0.0986425392 diff --git a/Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ new file mode 100644 index 0000000..cf3a536 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0267992551 -0.0232433085 +0.000001 0.000001 -0.0266378773 -0.0232474528 diff --git a/Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..4b52e3a --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0266094841 diff --git a/Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..84e56c0 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_LiH_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0235023704 +0.000001 0.000001 -0.0235107621 diff --git a/Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ new file mode 100644 index 0000000..9c0ffbb --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0347290264 -0.0252290396 +0.000001 0.000001 -0.0316065195 -0.0238574106 diff --git a/Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..6d826cd --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0279098453 diff --git a/Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..fc4478c --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Li_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0226669504 +0.000001 0.000001 -0.0226686753 diff --git a/Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ new file mode 100644 index 0000000..89af730 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1016665968 -0.1035773417 +0.000001 0.000001 -0.1017972625 -0.1041325551 diff --git a/Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..124667a --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.1038974735 diff --git a/Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..3b3d208 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_N2H4_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1053731522 +0.000001 0.000001 -0.1058498497 diff --git a/Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ new file mode 100644 index 0000000..5e352c4 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0972830132 -0.0996058707 +0.000001 0.000001 -0.0974042901 -0.1000029248 diff --git a/Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..5bcd148 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0992008310 diff --git a/Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..c63acfd --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_N2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1011492361 +0.000001 0.000001 -0.1014690046 diff --git a/Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ new file mode 100644 index 0000000..08b3621 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0492784293 -0.0496211554 +0.000001 0.000001 -0.0493319526 -0.0497732842 diff --git a/Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..34cd2cd --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0506094417 diff --git a/Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..745daf6 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NH2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0506249679 +0.000001 0.000001 -0.0507434759 diff --git a/Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ new file mode 100644 index 0000000..559c8f5 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0513830375 -0.0516849239 +0.000001 0.000001 -0.0514532299 -0.0518987086 diff --git a/Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..7d0926f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0527769008 diff --git a/Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..a2bdc63 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NH3_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0527724389 +0.000001 0.000001 -0.0529422628 diff --git a/Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ new file mode 100644 index 0000000..03e52a6 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0466109959 -0.0469298298 +0.000001 0.000001 -0.0466487747 -0.0470208237 diff --git a/Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..d83ff59 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0478488315 diff --git a/Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..ef616e0 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NH_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0478121312 +0.000001 0.000001 -0.0478817071 diff --git a/Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ new file mode 100644 index 0000000..f8cc054 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1056273339 -0.1092828355 +0.000001 0.000001 -0.1057418086 -0.1097190668 diff --git a/Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..9e8f47c --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.1076446174 diff --git a/Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..974b76a --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NO_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1109895463 +0.000001 0.000001 -0.1113475979 diff --git a/Data/data_srDFT/data_VTZ/data_N_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_N_cc-pVTZ new file mode 100644 index 0000000..9c1275f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_N_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0437110860 -0.0438545179 +0.000001 0.000001 -0.0437275390 -0.0438886288 diff --git a/Data/data_srDFT/data_VTZ/data_N_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_N_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..afd7df3 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_N_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0448046539 diff --git a/Data/data_srDFT/data_VTZ/data_N_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_N_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..fc56be6 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_N_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0445629133 +0.000001 0.000001 -0.0445885142 diff --git a/Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ new file mode 100644 index 0000000..39342a5 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.4681862229 -0.5055985641 +0.000001 0.000001 -0.4677672181 -0.5055806293 diff --git a/Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..01aa5e8 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.4672229014 diff --git a/Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..59059d4 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Na2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.5055721586 +0.000001 0.000001 -0.5056350116 diff --git a/Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ new file mode 100644 index 0000000..a8498fc --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.5084835288 -0.5798507424 +0.000001 0.000001 -0.5084265131 -0.5801153653 diff --git a/Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..c85bf3f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.5097355546 diff --git a/Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..29d37a8 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_NaCl_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.5811706688 +0.000001 0.000001 -0.5813864441 diff --git a/Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ new file mode 100644 index 0000000..1527e5f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2404736098 -0.2548826925 +0.000001 0.000001 -0.2396132885 -0.2548186363 diff --git a/Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..169d213 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2358893441 diff --git a/Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..dfab621 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Na_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2536536160 +0.000001 0.000001 -0.2536619940 diff --git a/Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ new file mode 100644 index 0000000..36a22bf --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1137047553 -0.1186911230 +0.000001 0.000001 -0.1138160813 -0.1191666101 diff --git a/Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..823867d --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.1158350703 diff --git a/Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..8bb67af --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_O2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1205804942 +0.000001 0.000001 -0.1209752130 diff --git a/Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ new file mode 100644 index 0000000..4e534b5 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0577627985 -0.0597112943 +0.000001 0.000001 -0.0578037300 -0.0598429018 diff --git a/Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..3303533 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0590865150 diff --git a/Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..5ca0bce --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_OH_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0608225104 +0.000001 0.000001 -0.0609239059 diff --git a/Data/data_srDFT/data_VTZ/data_O_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_O_cc-pVTZ new file mode 100644 index 0000000..6d0d7ea --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_O_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0546063312 -0.0562992325 +0.000001 0.000001 -0.0546302221 -0.0563731543 diff --git a/Data/data_srDFT/data_VTZ/data_O_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_O_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..bad1f98 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_O_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.0558711249 diff --git a/Data/data_srDFT/data_VTZ/data_O_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_O_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..3e87c67 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_O_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0573126153 +0.000001 0.000001 -0.0573700828 diff --git a/Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ new file mode 100644 index 0000000..f737a4b --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.4978090407 -0.5834501153 +0.000001 0.000001 -0.4980403779 -0.5840616124 diff --git a/Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..6970b5a --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.5002808265 diff --git a/Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..b2ef44f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_P2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.5850332871 +0.000001 0.000001 -0.5855379329 diff --git a/Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ new file mode 100644 index 0000000..dfc5da0 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2473338034 -0.2900655981 +0.000001 0.000001 -0.2473968202 -0.2902144595 diff --git a/Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..398a3de --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2488143428 diff --git a/Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..cc2e1b0 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_PH2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2909902482 +0.000001 0.000001 -0.2911106371 diff --git a/Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ new file mode 100644 index 0000000..7a8598f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2481977480 -0.2908881564 +0.000001 0.000001 -0.2482748641 -0.2910963077 diff --git a/Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..ce61716 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2496632278 diff --git a/Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..8f9c0ee --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_PH3_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2918493950 +0.000001 0.000001 -0.2920210324 diff --git a/Data/data_srDFT/data_VTZ/data_P_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_P_cc-pVTZ new file mode 100644 index 0000000..88f597f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_P_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2441945720 -0.2870030505 +0.000001 0.000001 -0.2442187658 -0.2870431546 diff --git a/Data/data_srDFT/data_VTZ/data_P_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_P_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..d6f52c0 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_P_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2456373255 diff --git a/Data/data_srDFT/data_VTZ/data_P_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_P_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..66fa58c --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_P_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2877656725 +0.000001 0.000001 -0.2877972714 diff --git a/Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ new file mode 100644 index 0000000..10cd7d3 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.5213568278 -0.6168111617 +0.000001 0.000001 -0.5216238645 -0.6176958220 diff --git a/Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..feb8c11 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.5241164010 diff --git a/Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..871c273 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_S2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6188524371 +0.000001 0.000001 -0.6195841432 diff --git a/Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ new file mode 100644 index 0000000..eceabde --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3786642743 -0.4342837686 +0.000001 0.000001 -0.3787660756 -0.4349581590 diff --git a/Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..3feba24 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.3814274769 diff --git a/Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..8f7305f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SO2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4367609886 +0.000001 0.000001 -0.4373693391 diff --git a/Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ new file mode 100644 index 0000000..8226233 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3177995659 -0.3682315388 +0.000001 0.000001 -0.3179561119 -0.3688268687 diff --git a/Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..70b05f1 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.3202199699 diff --git a/Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..35b9c87 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SO_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3701827639 +0.000001 0.000001 -0.3706779417 diff --git a/Data/data_srDFT/data_VTZ/data_S_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_S_cc-pVTZ new file mode 100644 index 0000000..201a03b --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_S_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2579631015 -0.3050409372 +0.000001 0.000001 -0.2580062858 -0.3051423135 diff --git a/Data/data_srDFT/data_VTZ/data_S_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_S_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..5527247 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_S_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2596871123 diff --git a/Data/data_srDFT/data_VTZ/data_S_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_S_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..411224c --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_S_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3061750268 +0.000001 0.000001 -0.3062551639 diff --git a/Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ new file mode 100644 index 0000000..07d9225 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.4717964852 -0.5479629975 +0.000001 0.000001 -0.4719835257 -0.5486217977 diff --git a/Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..ad42aab --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.4738716265 diff --git a/Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..2436a78 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Si2H6_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.5493825556 +0.000001 0.000001 -0.5499558485 diff --git a/Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ new file mode 100644 index 0000000..21ecb6e --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.4694922325 -0.5445208031 +0.000001 0.000001 -0.4696548592 -0.5448381075 diff --git a/Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..047aba6 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.4716999015 diff --git a/Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..1e957c8 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Si2_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.5457061508 +0.000001 0.000001 -0.5459673610 diff --git a/Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ new file mode 100644 index 0000000..ef01e3d --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2356494610 -0.2729779775 +0.000001 0.000001 -0.2356880608 -0.2730637384 diff --git a/Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..ddde5ca --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2368862597 diff --git a/Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..a9b7294 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2736642085 +0.000001 0.000001 -0.2737340733 diff --git a/Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ new file mode 100644 index 0000000..566e3d1 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2342784282 -0.2722692586 +0.000001 0.000001 -0.2343180992 -0.2723486036 diff --git a/Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..82e732d --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2353155802 diff --git a/Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..c02ceda --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2728531559 +0.000001 0.000001 -0.2729166545 diff --git a/Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ new file mode 100644 index 0000000..f5dd239 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2352695677 -0.2731027041 +0.000001 0.000001 -0.2353203839 -0.2732252806 diff --git a/Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..1aca6f0 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2364508890 diff --git a/Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..7b7afd3 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH3_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2738226381 +0.000001 0.000001 -0.2739239129 diff --git a/Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ new file mode 100644 index 0000000..18103ee --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2357709647 -0.2733724407 +0.000001 0.000001 -0.2358249888 -0.2735232272 diff --git a/Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..1037d8e --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2370705062 diff --git a/Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..6df6cb0 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiH4_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2741993215 +0.000001 0.000001 -0.2743271527 diff --git a/Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ new file mode 100644 index 0000000..05b8a20 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2953288420 -0.3355227643 +0.000001 0.000001 -0.2954609070 -0.3359624560 diff --git a/Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..35d3d6a --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2972883138 diff --git a/Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..ac80690 --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_SiO_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3370099573 +0.000001 0.000001 -0.3373669940 diff --git a/Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ b/Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ new file mode 100644 index 0000000..d79551b --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2335050474 -0.2711284300 +0.000001 0.000001 -0.2335160838 -0.2711426897 diff --git a/Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ_HF_LDA b/Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..fc8987f --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 -0.2346836919 diff --git a/Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ_HF_PBE b/Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..1c5f1dc --- /dev/null +++ b/Data/data_srDFT/data_VTZ/data_Si_cc-pVTZ_HF_PBE @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2716790606 +0.000001 0.000001 -0.2716899766 From d8efcb955fdabdfcdafb5c96d3a8cd1de01b2f55 Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 13 Dec 2018 20:27:45 +0100 Subject: [PATCH 3/3] added data G2 VDZ --- Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_LDA | 6 ++++++ Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_LDA | 6 ++++++ 67 files changed, 402 insertions(+) create mode 100644 Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_LDA create mode 100644 Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_LDA diff --git a/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a64ef6d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0450857221 +0.000001 -0.0450862187 +0.00001 -0.0450890884 +0.0001 -0.0450879314 +0.001 -0.0450972828 diff --git a/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..1e2aa80 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0413655129 +0.000001 -0.0413681718 +0.00001 -0.0413699181 +0.0001 -0.0413744540 +0.001 -0.0413744540 diff --git a/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..e3df47b --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1449203116 +0.000001 -0.1449217973 +0.00001 -0.1449416964 +0.0001 -0.1450216258 +0.001 -0.1451021493 diff --git a/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..6b0f088 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1515341742 +0.000001 -0.1515343599 +0.00001 -0.1515567078 +0.0001 -0.1516352818 +0.001 -0.1517684307 diff --git a/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..36893ac --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1592559898 +0.000001 -0.1592572259 +0.00001 -0.1592757395 +0.0001 -0.1593679561 +0.001 -0.1595421453 diff --git a/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..1569d14 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0731380911 +0.000001 -0.0731379298 +0.00001 -0.0731390345 +0.0001 -0.0731653815 +0.001 -0.0732697021 diff --git a/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a257914 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0693894606 +0.000001 -0.0693888396 +0.00001 -0.0693888074 +0.0001 -0.0694010251 +0.001 -0.0695554846 diff --git a/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..e945845 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4076488114 +0.000001 -0.4076564007 +0.00001 -0.4076803217 +0.0001 -0.4077442718 +0.001 -0.4078582264 diff --git a/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..09f03e6 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0769932222 +0.000001 -0.0769934608 +0.00001 -0.0769911136 +0.0001 -0.0770187959 +0.001 -0.0771902701 diff --git a/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..9c3d7e3 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0829219993 +0.000001 -0.0829206875 +0.00001 -0.0829141783 +0.0001 -0.0829428677 +0.001 -0.0830647673 diff --git a/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..3b3469c --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0667190040 +0.000001 -0.0667192480 +0.00001 -0.0667206981 +0.0001 -0.0667464443 +0.001 -0.0668530503 diff --git a/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a6973f4 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1482240768 +0.000001 -0.1482263076 +0.00001 -0.1482459647 +0.0001 -0.1483336054 +0.001 -0.1484893108 diff --git a/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..d45c756 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2667407589 +0.000001 -0.2667465949 +0.00001 -0.2667865072 +0.0001 -0.2668457886 +0.001 -0.2669596581 diff --git a/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..488c86f --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1652389156 +0.000001 -0.1652426296 +0.00001 -0.1652688499 +0.0001 -0.1653393263 +0.001 -0.1654076984 diff --git a/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..e6cf05d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3748774837 +0.000001 -0.3748816371 +0.00001 -0.3749162490 +0.0001 -0.3749675251 +0.001 -0.3751263217 diff --git a/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..6c5d3fc --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0592811260 +0.000001 -0.0592805429 +0.00001 -0.0592805484 +0.0001 -0.0592908204 +0.001 -0.0593558182 diff --git a/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8e100a3 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.6571371122 +0.000001 -0.6571502857 +0.00001 -0.6571808875 +0.0001 -0.6572191333 +0.001 -0.6573440824 diff --git a/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..2a157de --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4439167031 +0.000001 -0.4439243666 +0.00001 -0.4439441673 +0.0001 -0.4440023843 +0.001 -0.4441032357 diff --git a/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..996a860 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4249119865 +0.000001 -0.4249211877 +0.00001 -0.4249456596 +0.0001 -0.4249891842 +0.001 -0.4251434470 diff --git a/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..ecf0b22 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3249918254 +0.000001 -0.3249921243 +0.00001 -0.3250112300 +0.0001 -0.3250166559 +0.001 -0.3250552574 diff --git a/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..4fed235 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2296536616 +0.000001 -0.2296582261 +0.00001 -0.2296600282 +0.0001 -0.2296995238 +0.001 -0.2298441556 diff --git a/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..32253e6 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1122099683 +0.000001 -0.1122113833 +0.00001 -0.1122157235 +0.0001 -0.1122139677 +0.001 -0.1123112319 diff --git a/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8b2c52d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1742526841 +0.000001 -0.1742567196 +0.00001 -0.1742726539 +0.0001 -0.1743354158 +0.001 -0.1744338970 diff --git a/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..d1f412d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2063242273 +0.000001 -0.2063294072 +0.00001 -0.2063521701 +0.0001 -0.2064350687 +0.001 -0.2065817984 diff --git a/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..280c88d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1079802082 +0.000001 -0.1079802918 +0.00001 -0.1079788068 +0.0001 -0.1079935933 +0.001 -0.1080709515 diff --git a/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..dbc059d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3142034719 +0.000001 -0.3142035074 +0.00001 -0.3142091006 +0.0001 -0.3142251045 +0.001 -0.3143292107 diff --git a/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..f9f0d1d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1835096444 +0.000001 -0.1835149398 +0.00001 -0.1835310338 +0.0001 -0.1835994406 +0.001 -0.1837364730 diff --git a/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..6443003 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3915050305 +0.000001 -0.3915115788 +0.00001 -0.3915376265 +0.0001 -0.3916051474 +0.001 -0.3917192567 diff --git a/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..e80aa9a --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1545945332 +0.000001 -0.1545975590 +0.00001 -0.1546165628 +0.0001 -0.1546912273 +0.001 -0.1547704008 diff --git a/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..735ab25 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1687628315 +0.000001 -0.1687671202 +0.00001 -0.1687873653 +0.0001 -0.1688513535 +0.001 -0.1689658301 diff --git a/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a1ec7a1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3309225100 +0.000001 -0.3309228206 +0.00001 -0.3309397745 +0.0001 -0.3309537243 +0.001 -0.3310177508 diff --git a/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..c6dabf7 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1210504571 +0.000001 -0.1210504427 +0.00001 -0.1210512766 +0.0001 -0.1210581812 +0.001 -0.1211248421 diff --git a/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b5152a1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4315851327 +0.000001 -0.4315939456 +0.00001 -0.4316208516 +0.0001 -0.4316801926 +0.001 -0.4317954398 diff --git a/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b2961ea --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 +0.000001 +0.00001 +0.0001 +0.001 diff --git a/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8b4fccd --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0747246940 +0.000001 -0.0747279383 +0.00001 -0.0747327446 +0.0001 -0.0747334014 +0.001 -0.0747334014 diff --git a/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..203e943 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1596824019 +0.000001 -0.1596841766 +0.00001 -0.1596889064 +0.0001 -0.1597028513 +0.001 -0.1597199474 diff --git a/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..038ea93 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0417617768 +0.000001 -0.0417620861 +0.00001 -0.0417642862 +0.0001 -0.0417651205 +0.001 -0.0417715517 diff --git a/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b2961ea --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 +0.000001 +0.00001 +0.0001 +0.001 diff --git a/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..35999c1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1824536635 +0.000001 -0.1824585141 +0.00001 -0.1824813114 +0.0001 -0.1825806919 +0.001 -0.1826898049 diff --git a/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b1e8331 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1643659515 +0.000001 -0.1643698328 +0.00001 -0.1644007595 +0.0001 -0.1644879402 +0.001 -0.1645660682 diff --git a/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..5629cb0 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0878843416 +0.000001 -0.0878842579 +0.00001 -0.0878834669 +0.0001 -0.0878974247 +0.001 -0.0880330007 diff --git a/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..7485942 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0950136899 +0.000001 -0.0950141443 +0.00001 -0.0950103475 +0.0001 -0.0950379633 +0.001 -0.0951265162 diff --git a/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8abf222 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0794958513 +0.000001 -0.0794959247 +0.00001 -0.0794962400 +0.0001 -0.0795131615 +0.001 -0.0795705911 diff --git a/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..2a3f085 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1782325199 +0.000001 -0.1782364673 +0.00001 -0.1782573930 +0.0001 -0.1783193821 +0.001 -0.1784191368 diff --git a/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b8e0dbf --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0699521872 +0.000001 -0.0699513195 +0.00001 -0.0699544457 +0.0001 -0.0699522971 +0.001 -0.0699537359 diff --git a/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..096d9eb --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4953961778 +0.000001 -0.4953984331 +0.00001 -0.4954366489 +0.0001 -0.4954767681 +0.001 -0.4954641514 diff --git a/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8d299bc --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.5824798758 +0.000001 -0.5824863532 +0.00001 -0.5825125986 +0.0001 -0.5825374270 +0.001 -0.5825876104 diff --git a/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b2961ea --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 +0.000001 +0.00001 +0.0001 +0.001 diff --git a/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..86936fd --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1924200191 +0.000001 -0.1924225616 +0.00001 -0.1924405157 +0.0001 -0.1924738880 +0.001 -0.1924955541 diff --git a/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..5fbdaa6 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1002103463 +0.000001 -0.1002109853 +0.00001 -0.1002134037 +0.0001 -0.1002223646 +0.001 -0.1003358248 diff --git a/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..4a32598 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0910218589 +0.000001 -0.0910223683 +0.00001 -0.0910253864 +0.0001 -0.0910258461 +0.001 -0.0911274615 diff --git a/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..9776768 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.5842369195 +0.000001 -0.5842452482 +0.00001 -0.5842779259 +0.0001 -0.5843442892 +0.001 -0.5843809708 diff --git a/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..29c11a5 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2942471723 +0.000001 -0.2942476391 +0.00001 -0.2942539993 +0.0001 -0.2942830491 +0.001 -0.2943543145 diff --git a/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..04d162b --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2988630395 +0.000001 -0.2988625452 +0.00001 -0.2988677113 +0.0001 -0.2988959404 +0.001 -0.2989964286 diff --git a/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..be17933 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2822696445 +0.000001 -0.2822703829 +0.00001 -0.2822849172 +0.0001 -0.2822881860 +0.001 -0.2822750053 diff --git a/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..d054347 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.6165716694 +0.000001 -0.6165800225 +0.00001 -0.6166206098 +0.0001 -0.6166442821 +0.001 -0.6168276880 diff --git a/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..782cdd4 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.5087909953 +0.000001 -0.5088037314 +0.00001 -0.5088647668 +0.0001 -0.5089405084 +0.001 -0.5090234902 diff --git a/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a5b8ee5 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4047241522 +0.000001 -0.4047304402 +0.00001 -0.4047586291 +0.0001 -0.4048043416 +0.001 -0.4048268357 diff --git a/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..adbeec2 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3030235943 +0.000001 -0.3030240948 +0.00001 -0.3030395360 +0.0001 -0.3030448927 +0.001 -0.3032261562 diff --git a/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a0d1943 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.5726120576 +0.000001 -0.5726205613 +0.00001 -0.5726510762 +0.0001 -0.5727184616 +0.001 -0.5728237520 diff --git a/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..884c643 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.5502585727 +0.000001 -0.5502626230 +0.00001 -0.5502737239 +0.0001 -0.5503069237 +0.001 -0.5503988288 diff --git a/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a2e3640 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2812095337 +0.000001 -0.2812096480 +0.00001 -0.2812117662 +0.0001 -0.2812358642 +0.001 -0.2813165783 diff --git a/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..734f524 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2781646668 +0.000001 -0.2781647820 +0.00001 -0.2781717972 +0.0001 -0.2781837640 +0.001 -0.2782453599 diff --git a/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..35c5150 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2836384133 +0.000001 -0.2836390724 +0.00001 -0.2836449178 +0.0001 -0.2836819404 +0.001 -0.2838788558 diff --git a/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..bc2a5ac --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2881348910 +0.000001 -0.2881350255 +0.00001 -0.2881476794 +0.0001 -0.2881768672 +0.001 -0.2882763782 diff --git a/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..350d58c --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3770581023 +0.000001 -0.3770629587 +0.00001 -0.3770712248 +0.0001 -0.3771431859 +0.001 -0.3772439671 diff --git a/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..18fa6e7 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2714232126 +0.000001 -0.2714234422 +0.00001 -0.2714261091 +0.0001 -0.2714364775 +0.001 -0.2715015425