From 5c0321dfbf2f3a0c65f1af21a36d737d18bf19cd Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 19 Dec 2018 12:49:56 +0100 Subject: [PATCH] data_VTZ/ --- Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ_HF_PBE | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ | 3 +++ Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ_HF_LDA | 2 ++ Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ_HF_PBE | 3 +++ 201 files changed, 536 insertions(+) create mode 100644 Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ_HF_PBE create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ_HF_LDA create mode 100644 Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ_HF_PBE diff --git a/Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ new file mode 100644 index 0000000..9154141 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..2a734b4 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0333595620 diff --git a/Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_BeH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..f697ebb --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Be_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ new file mode 100644 index 0000000..f96c7be --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..0957390 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0328435078 diff --git a/Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_Be_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..a03162e --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ new file mode 100644 index 0000000..451d7f6 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..4db7376 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0849995981 diff --git a/Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_C2H2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..dff7e5c --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ new file mode 100644 index 0000000..7b771a6 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..ea48abe --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0864091926 diff --git a/Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_C2H4_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..fe0ba97 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ new file mode 100644 index 0000000..e76f88a --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..b509576 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0880487061 diff --git a/Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_C2H6_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..a52d487 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ new file mode 100644 index 0000000..1fa379d --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..b893d65 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0428595974 diff --git a/Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_CH2_1A1_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..25a8f6c --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ new file mode 100644 index 0000000..add9623 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..fb83412 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0408041037 diff --git a/Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_CH2_3B1_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..ad35416 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ new file mode 100644 index 0000000..a6417ae --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..1501b91 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.3166216670 diff --git a/Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_CH3Cl_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..e9ceaa4 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ new file mode 100644 index 0000000..7421e9f --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..9c84a1a --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0431407918 diff --git a/Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_CH3_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..af0218d --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ new file mode 100644 index 0000000..721aa1d --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..8cbec68 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0449201568 diff --git a/Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_CH4_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..ac0942f --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ new file mode 100644 index 0000000..54d2f3c --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..bc8d2e9 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0413330236 diff --git a/Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_CH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..eded950 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CN_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ new file mode 100644 index 0000000..39cb5a4 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..824d502 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0912622808 diff --git a/Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_CN_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..4881544 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ new file mode 100644 index 0000000..60122c2 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..c3bb6c3 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.1599940475 diff --git a/Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_CO2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..66659b4 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CO_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ new file mode 100644 index 0000000..82de6d4 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..2dee1ad --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.1011940074 diff --git a/Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_CO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..f4d8c2e --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CS_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ new file mode 100644 index 0000000..b15846f --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..ffd8822 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.3044250300 diff --git a/Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_CS_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..db74c11 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_C_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ new file mode 100644 index 0000000..1bdc1e4 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..3b02660 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0399507934 diff --git a/Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_C_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..9013d91 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ new file mode 100644 index 0000000..195f361 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..9bdda19 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.5463537745 diff --git a/Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_Cl2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..c52b287 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ new file mode 100644 index 0000000..00a1978 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..39dd0bc --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.3415421658 diff --git a/Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_ClF_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..98158e4 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ new file mode 100644 index 0000000..ff5be0c --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..b9058ec --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.3314613406 diff --git a/Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_ClO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..60bc0db --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ new file mode 100644 index 0000000..d6ce363 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..98b050a --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2715730993 diff --git a/Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_Cl_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..7e7ba3b --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_F2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ new file mode 100644 index 0000000..931154b --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..894e095 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.1362903473 diff --git a/Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_F2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..06efb2a --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_F_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ new file mode 100644 index 0000000..2c75e9d --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..c42b600 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0668752551 diff --git a/Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_F_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..b467407 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ new file mode 100644 index 0000000..8241bcf --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..6047fd4 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.1022556869 diff --git a/Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_H2CO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..de5f23a --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ new file mode 100644 index 0000000..b984316 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..d28b7b0 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.1207531841 diff --git a/Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_H2O2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..7c4c691 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ new file mode 100644 index 0000000..fa38521 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..7afb2f4 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0617728354 diff --git a/Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_H2O_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..5107837 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ new file mode 100644 index 0000000..fc4c7be --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..a85ad43 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2626564817 diff --git a/Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_H2S_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..957b763 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ new file mode 100644 index 0000000..8a390af --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..373ae2f --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.1046418916 diff --git a/Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_H3COH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..75ae60b --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ new file mode 100644 index 0000000..8501a81 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..936c35d --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.3060652147 diff --git a/Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_H3CSH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..edc82d8 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ new file mode 100644 index 0000000..b97331e --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..b93a166 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0922521979 diff --git a/Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_HCN_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..37d4ee6 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ new file mode 100644 index 0000000..5fcf9b1 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..4a91902 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.1010176480 diff --git a/Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_HCO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..a49215e --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ new file mode 100644 index 0000000..3cbe99e --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..c7ae6ed --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2733508003 diff --git a/Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_HCl_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..93a97d8 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_HF_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ new file mode 100644 index 0000000..7ec6f00 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..f23692a --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0700725302 diff --git a/Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_HF_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..2c13f84 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ new file mode 100644 index 0000000..c3b0ee8 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..01cbd40 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.3332313640 diff --git a/Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_HOCl_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..8da4e26 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ new file mode 100644 index 0000000..0c3a52c --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_H_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..c0afa6f --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 diff --git a/Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_H_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..48793aa --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ new file mode 100644 index 0000000..47ccced --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..4f39722 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0504280869 diff --git a/Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_Li2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..31cd264 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ new file mode 100644 index 0000000..7c3d22a --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..327dc0b --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0966942647 diff --git a/Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_LiF_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..78c6773 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ new file mode 100644 index 0000000..cf3a536 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..7abc01c --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0266094841 diff --git a/Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_LiH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..84e56c0 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Li_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ new file mode 100644 index 0000000..9c0ffbb --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Li_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..1c25b31 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0279098453 diff --git a/Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_Li_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..fc4478c --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ new file mode 100644 index 0000000..89af730 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..78df0e6 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.1038974735 diff --git a/Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_N2H4_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..3b3d208 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_N2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ new file mode 100644 index 0000000..5e352c4 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_N2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..9446305 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0992008310 diff --git a/Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_N2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..c63acfd --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ new file mode 100644 index 0000000..08b3621 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..1f51448 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0506094417 diff --git a/Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_NH2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..745daf6 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ new file mode 100644 index 0000000..559c8f5 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..0b040d1 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0527769008 diff --git a/Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_NH3_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..a2bdc63 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_NH_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ new file mode 100644 index 0000000..03e52a6 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_NH_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..a58d606 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0478488315 diff --git a/Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_NH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..ef616e0 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_NO_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ new file mode 100644 index 0000000..f8cc054 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_NO_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..20f5f18 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.1076446174 diff --git a/Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_NO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..974b76a --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_N_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ new file mode 100644 index 0000000..9c1275f --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_N_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..e9c4d49 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0448046539 diff --git a/Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_N_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..fc56be6 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ new file mode 100644 index 0000000..39342a5 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..a632ef6 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.4672229014 diff --git a/Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_Na2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..59059d4 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ new file mode 100644 index 0000000..a8498fc --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..e5c5bd0 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.5097355546 diff --git a/Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_NaCl_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..29d37a8 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Na_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ new file mode 100644 index 0000000..1527e5f --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Na_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..b520b81 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2358893441 diff --git a/Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_Na_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..dfab621 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_O2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ new file mode 100644 index 0000000..36a22bf --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_O2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..1328c61 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.1158350703 diff --git a/Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_O2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..8bb67af --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_OH_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ new file mode 100644 index 0000000..4e534b5 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_OH_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..fec633f --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0590865150 diff --git a/Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_OH_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..5ca0bce --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_O_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ new file mode 100644 index 0000000..6d0d7ea --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_O_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..81f3de3 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.0558711249 diff --git a/Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_O_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..3e87c67 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_P2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ new file mode 100644 index 0000000..f737a4b --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_P2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..c411eef --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.5002808265 diff --git a/Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_P2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..b2ef44f --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ new file mode 100644 index 0000000..dfc5da0 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..f2b97b9 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2488143428 diff --git a/Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_PH2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..cc2e1b0 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ new file mode 100644 index 0000000..7a8598f --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..b91e6fe --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2496632278 diff --git a/Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_PH3_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..8f9c0ee --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_P_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ new file mode 100644 index 0000000..88f597f --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_P_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..b6fc65e --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2456373255 diff --git a/Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_P_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..66fa58c --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_S2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ new file mode 100644 index 0000000..10cd7d3 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_S2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..fd81685 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.5241164010 diff --git a/Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_S2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..871c273 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ new file mode 100644 index 0000000..eceabde --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..f1d5211 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.3814274769 diff --git a/Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_SO2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..8f7305f --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SO_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ new file mode 100644 index 0000000..8226233 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SO_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..b9eaecc --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.3202199699 diff --git a/Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_SO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..35b9c87 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_S_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ new file mode 100644 index 0000000..201a03b --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_S_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..6b66161 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2596871123 diff --git a/Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_S_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..411224c --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ new file mode 100644 index 0000000..07d9225 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..f0412d0 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.4738716265 diff --git a/Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_Si2H6_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..2436a78 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ new file mode 100644 index 0000000..21ecb6e --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..d2e731f --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.4716999015 diff --git a/Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_Si2_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..1e957c8 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ new file mode 100644 index 0000000..ef01e3d --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..2b82889 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2368862597 diff --git a/Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_SiH2_1A1_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..a9b7294 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ new file mode 100644 index 0000000..566e3d1 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..f1ae0c1 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2353155802 diff --git a/Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_SiH2_3B1_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..c02ceda --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ new file mode 100644 index 0000000..f5dd239 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..ea25cfa --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2364508890 diff --git a/Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_SiH3_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..7b7afd3 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ new file mode 100644 index 0000000..18103ee --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..d8b4d08 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2370705062 diff --git a/Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_SiH4_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..6df6cb0 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ new file mode 100644 index 0000000..05b8a20 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..dc08ec4 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2972883138 diff --git a/Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_SiO_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..ac80690 --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Si_cc-pVTZ b/Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ new file mode 100644 index 0000000..d79551b --- /dev/null +++ b/Data/data_sr_dft_new/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_sr_dft_new/data_VTZ/data_Si_cc-pVTZ_HF_LDA b/Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ_HF_LDA new file mode 100644 index 0000000..f5ee080 --- /dev/null +++ b/Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ_HF_LDA @@ -0,0 +1,2 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.000001 -0.2346836919 diff --git a/Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ_HF_PBE b/Data/data_sr_dft_new/data_VTZ/data_Si_cc-pVTZ_HF_PBE new file mode 100644 index 0000000..1c5f1dc --- /dev/null +++ b/Data/data_sr_dft_new/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