diff --git a/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a64ef6d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_BeH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0450857221 +0.000001 -0.0450862187 +0.00001 -0.0450890884 +0.0001 -0.0450879314 +0.001 -0.0450972828 diff --git a/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..1e2aa80 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Be_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0413655129 +0.000001 -0.0413681718 +0.00001 -0.0413699181 +0.0001 -0.0413744540 +0.001 -0.0413744540 diff --git a/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..e3df47b --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1449203116 +0.000001 -0.1449217973 +0.00001 -0.1449416964 +0.0001 -0.1450216258 +0.001 -0.1451021493 diff --git a/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..6b0f088 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1515341742 +0.000001 -0.1515343599 +0.00001 -0.1515567078 +0.0001 -0.1516352818 +0.001 -0.1517684307 diff --git a/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..36893ac --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1592559898 +0.000001 -0.1592572259 +0.00001 -0.1592757395 +0.0001 -0.1593679561 +0.001 -0.1595421453 diff --git a/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..1569d14 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0731380911 +0.000001 -0.0731379298 +0.00001 -0.0731390345 +0.0001 -0.0731653815 +0.001 -0.0732697021 diff --git a/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a257914 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0693894606 +0.000001 -0.0693888396 +0.00001 -0.0693888074 +0.0001 -0.0694010251 +0.001 -0.0695554846 diff --git a/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..e945845 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4076488114 +0.000001 -0.4076564007 +0.00001 -0.4076803217 +0.0001 -0.4077442718 +0.001 -0.4078582264 diff --git a/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..09f03e6 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0769932222 +0.000001 -0.0769934608 +0.00001 -0.0769911136 +0.0001 -0.0770187959 +0.001 -0.0771902701 diff --git a/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..9c3d7e3 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0829219993 +0.000001 -0.0829206875 +0.00001 -0.0829141783 +0.0001 -0.0829428677 +0.001 -0.0830647673 diff --git a/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..3b3469c --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0667190040 +0.000001 -0.0667192480 +0.00001 -0.0667206981 +0.0001 -0.0667464443 +0.001 -0.0668530503 diff --git a/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a6973f4 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CN_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1482240768 +0.000001 -0.1482263076 +0.00001 -0.1482459647 +0.0001 -0.1483336054 +0.001 -0.1484893108 diff --git a/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..d45c756 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CO2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2667407589 +0.000001 -0.2667465949 +0.00001 -0.2667865072 +0.0001 -0.2668457886 +0.001 -0.2669596581 diff --git a/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..488c86f --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1652389156 +0.000001 -0.1652426296 +0.00001 -0.1652688499 +0.0001 -0.1653393263 +0.001 -0.1654076984 diff --git a/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..e6cf05d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_CS_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3748774837 +0.000001 -0.3748816371 +0.00001 -0.3749162490 +0.0001 -0.3749675251 +0.001 -0.3751263217 diff --git a/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..6c5d3fc --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_C_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0592811260 +0.000001 -0.0592805429 +0.00001 -0.0592805484 +0.0001 -0.0592908204 +0.001 -0.0593558182 diff --git a/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8e100a3 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.6571371122 +0.000001 -0.6571502857 +0.00001 -0.6571808875 +0.0001 -0.6572191333 +0.001 -0.6573440824 diff --git a/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..2a157de --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_ClF_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4439167031 +0.000001 -0.4439243666 +0.00001 -0.4439441673 +0.0001 -0.4440023843 +0.001 -0.4441032357 diff --git a/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..996a860 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_ClO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4249119865 +0.000001 -0.4249211877 +0.00001 -0.4249456596 +0.0001 -0.4249891842 +0.001 -0.4251434470 diff --git a/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..ecf0b22 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Cl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3249918254 +0.000001 -0.3249921243 +0.00001 -0.3250112300 +0.0001 -0.3250166559 +0.001 -0.3250552574 diff --git a/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..4fed235 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_F2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2296536616 +0.000001 -0.2296582261 +0.00001 -0.2296600282 +0.0001 -0.2296995238 +0.001 -0.2298441556 diff --git a/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..32253e6 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_F_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1122099683 +0.000001 -0.1122113833 +0.00001 -0.1122157235 +0.0001 -0.1122139677 +0.001 -0.1123112319 diff --git a/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8b2c52d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1742526841 +0.000001 -0.1742567196 +0.00001 -0.1742726539 +0.0001 -0.1743354158 +0.001 -0.1744338970 diff --git a/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..d1f412d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2063242273 +0.000001 -0.2063294072 +0.00001 -0.2063521701 +0.0001 -0.2064350687 +0.001 -0.2065817984 diff --git a/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..280c88d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2O_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1079802082 +0.000001 -0.1079802918 +0.00001 -0.1079788068 +0.0001 -0.1079935933 +0.001 -0.1080709515 diff --git a/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..dbc059d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H2S_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3142034719 +0.000001 -0.3142035074 +0.00001 -0.3142091006 +0.0001 -0.3142251045 +0.001 -0.3143292107 diff --git a/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..f9f0d1d --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1835096444 +0.000001 -0.1835149398 +0.00001 -0.1835310338 +0.0001 -0.1835994406 +0.001 -0.1837364730 diff --git a/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..6443003 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3915050305 +0.000001 -0.3915115788 +0.00001 -0.3915376265 +0.0001 -0.3916051474 +0.001 -0.3917192567 diff --git a/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..e80aa9a --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCN_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1545945332 +0.000001 -0.1545975590 +0.00001 -0.1546165628 +0.0001 -0.1546912273 +0.001 -0.1547704008 diff --git a/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..735ab25 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1687628315 +0.000001 -0.1687671202 +0.00001 -0.1687873653 +0.0001 -0.1688513535 +0.001 -0.1689658301 diff --git a/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a1ec7a1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HCl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3309225100 +0.000001 -0.3309228206 +0.00001 -0.3309397745 +0.0001 -0.3309537243 +0.001 -0.3310177508 diff --git a/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..c6dabf7 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HF_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1210504571 +0.000001 -0.1210504427 +0.00001 -0.1210512766 +0.0001 -0.1210581812 +0.001 -0.1211248421 diff --git a/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b5152a1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4315851327 +0.000001 -0.4315939456 +0.00001 -0.4316208516 +0.0001 -0.4316801926 +0.001 -0.4317954398 diff --git a/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b2961ea --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_H_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 +0.000001 +0.00001 +0.0001 +0.001 diff --git a/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8b4fccd --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Li2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0747246940 +0.000001 -0.0747279383 +0.00001 -0.0747327446 +0.0001 -0.0747334014 +0.001 -0.0747334014 diff --git a/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..203e943 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_LiF_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1596824019 +0.000001 -0.1596841766 +0.00001 -0.1596889064 +0.0001 -0.1597028513 +0.001 -0.1597199474 diff --git a/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..038ea93 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_LiH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0417617768 +0.000001 -0.0417620861 +0.00001 -0.0417642862 +0.0001 -0.0417651205 +0.001 -0.0417715517 diff --git a/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b2961ea --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Li_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 +0.000001 +0.00001 +0.0001 +0.001 diff --git a/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..35999c1 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1824536635 +0.000001 -0.1824585141 +0.00001 -0.1824813114 +0.0001 -0.1825806919 +0.001 -0.1826898049 diff --git a/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b1e8331 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1643659515 +0.000001 -0.1643698328 +0.00001 -0.1644007595 +0.0001 -0.1644879402 +0.001 -0.1645660682 diff --git a/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..5629cb0 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0878843416 +0.000001 -0.0878842579 +0.00001 -0.0878834669 +0.0001 -0.0878974247 +0.001 -0.0880330007 diff --git a/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..7485942 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0950136899 +0.000001 -0.0950141443 +0.00001 -0.0950103475 +0.0001 -0.0950379633 +0.001 -0.0951265162 diff --git a/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8abf222 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0794958513 +0.000001 -0.0794959247 +0.00001 -0.0794962400 +0.0001 -0.0795131615 +0.001 -0.0795705911 diff --git a/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..2a3f085 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1782325199 +0.000001 -0.1782364673 +0.00001 -0.1782573930 +0.0001 -0.1783193821 +0.001 -0.1784191368 diff --git a/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b8e0dbf --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_N_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0699521872 +0.000001 -0.0699513195 +0.00001 -0.0699544457 +0.0001 -0.0699522971 +0.001 -0.0699537359 diff --git a/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..096d9eb --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Na2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4953961778 +0.000001 -0.4953984331 +0.00001 -0.4954366489 +0.0001 -0.4954767681 +0.001 -0.4954641514 diff --git a/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8d299bc --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.5824798758 +0.000001 -0.5824863532 +0.00001 -0.5825125986 +0.0001 -0.5825374270 +0.001 -0.5825876104 diff --git a/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b2961ea --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Na_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 +0.000001 +0.00001 +0.0001 +0.001 diff --git a/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..86936fd --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_O2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1924200191 +0.000001 -0.1924225616 +0.00001 -0.1924405157 +0.0001 -0.1924738880 +0.001 -0.1924955541 diff --git a/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..5fbdaa6 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_OH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.1002103463 +0.000001 -0.1002109853 +0.00001 -0.1002134037 +0.0001 -0.1002223646 +0.001 -0.1003358248 diff --git a/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..4a32598 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_O_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.0910218589 +0.000001 -0.0910223683 +0.00001 -0.0910253864 +0.0001 -0.0910258461 +0.001 -0.0911274615 diff --git a/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..9776768 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_P2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.5842369195 +0.000001 -0.5842452482 +0.00001 -0.5842779259 +0.0001 -0.5843442892 +0.001 -0.5843809708 diff --git a/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..29c11a5 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_PH2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2942471723 +0.000001 -0.2942476391 +0.00001 -0.2942539993 +0.0001 -0.2942830491 +0.001 -0.2943543145 diff --git a/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..04d162b --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_PH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2988630395 +0.000001 -0.2988625452 +0.00001 -0.2988677113 +0.0001 -0.2988959404 +0.001 -0.2989964286 diff --git a/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..be17933 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_P_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2822696445 +0.000001 -0.2822703829 +0.00001 -0.2822849172 +0.0001 -0.2822881860 +0.001 -0.2822750053 diff --git a/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..d054347 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_S2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.6165716694 +0.000001 -0.6165800225 +0.00001 -0.6166206098 +0.0001 -0.6166442821 +0.001 -0.6168276880 diff --git a/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..782cdd4 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SO2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.5087909953 +0.000001 -0.5088037314 +0.00001 -0.5088647668 +0.0001 -0.5089405084 +0.001 -0.5090234902 diff --git a/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a5b8ee5 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.4047241522 +0.000001 -0.4047304402 +0.00001 -0.4047586291 +0.0001 -0.4048043416 +0.001 -0.4048268357 diff --git a/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..adbeec2 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_S_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3030235943 +0.000001 -0.3030240948 +0.00001 -0.3030395360 +0.0001 -0.3030448927 +0.001 -0.3032261562 diff --git a/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a0d1943 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.5726120576 +0.000001 -0.5726205613 +0.00001 -0.5726510762 +0.0001 -0.5727184616 +0.001 -0.5728237520 diff --git a/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..884c643 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.5502585727 +0.000001 -0.5502626230 +0.00001 -0.5502737239 +0.0001 -0.5503069237 +0.001 -0.5503988288 diff --git a/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a2e3640 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2812095337 +0.000001 -0.2812096480 +0.00001 -0.2812117662 +0.0001 -0.2812358642 +0.001 -0.2813165783 diff --git a/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..734f524 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2781646668 +0.000001 -0.2781647820 +0.00001 -0.2781717972 +0.0001 -0.2781837640 +0.001 -0.2782453599 diff --git a/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..35c5150 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2836384133 +0.000001 -0.2836390724 +0.00001 -0.2836449178 +0.0001 -0.2836819404 +0.001 -0.2838788558 diff --git a/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..bc2a5ac --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2881348910 +0.000001 -0.2881350255 +0.00001 -0.2881476794 +0.0001 -0.2881768672 +0.001 -0.2882763782 diff --git a/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..350d58c --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_SiO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.3770581023 +0.000001 -0.3770629587 +0.00001 -0.3770712248 +0.0001 -0.3771431859 +0.001 -0.3772439671 diff --git a/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_LDA b/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..18fa6e7 --- /dev/null +++ b/Data/data_srDFT/data_VDZ/data_Si_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 -0.2714232126 +0.000001 -0.2714234422 +0.00001 -0.2714261091 +0.0001 -0.2714364775 +0.001 -0.2715015425