diff --git a/Data/data_sr_dft_new/data_G2_VDZ.tar b/Data/data_sr_dft_new/data_G2_VDZ.tar new file mode 100644 index 0000000..c839b77 Binary files /dev/null and b/Data/data_sr_dft_new/data_G2_VDZ.tar differ diff --git a/Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ new file mode 100644 index 0000000..908947b --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0445078345 -0.0384544665 +0.000001 0.000001 -0.0445194187 -0.0384582955 +0.000001 0.00001 -0.0444175303 -0.0385034324 +0.000001 0.0001 -0.0445231652 -0.0387956070 +0.000001 0.001 -0.0447154599 -0.0393530479 diff --git a/Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..768a6b5 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0450857221 +0.000001 0.000001 -0.0450862187 +0.00001 0.00001 -0.0450890884 +0.0001 0.0001 -0.0450879314 +0.001 0.001 -0.0450972828 diff --git a/Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..21b76d4 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_BeH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0388560691 +0.000001 0.000001 -0.0388596831 +0.000001 0.00001 -0.0388999946 +0.000001 0.0001 -0.0391478506 +0.000001 0.001 -0.0396087891 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ new file mode 100644 index 0000000..71437e9 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0409687694 -0.0350720971 +0.000001 0.000001 -0.0409631634 -0.0350713102 +0.000001 0.00001 -0.0410211952 -0.0351380619 +0.000001 0.0001 -0.0410933938 -0.0353464205 +0.000001 0.001 -0.0410933938 -0.0353464205 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..1b11389 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0413655129 +0.000001 0.000001 -0.0413681718 +0.00001 0.00001 -0.0413699181 +0.0001 0.0001 -0.0413744540 +0.001 0.001 -0.0413744540 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..ed216da --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Be_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0351844732 +0.000001 0.000001 -0.0351849302 +0.000001 0.00001 -0.0352408317 +0.000001 0.0001 -0.0354176476 +0.000001 0.001 -0.0354176476 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ new file mode 100644 index 0000000..58b0d7f --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1429243914 -0.1327955203 +0.000001 0.000001 -0.1430088013 -0.1331397599 +0.000001 0.00001 -0.1431348322 -0.1337865801 +0.000001 0.0001 -0.1437514766 -0.1363913057 +0.000001 0.001 -0.1448307102 -0.1429227709 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..46298c3 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1449203116 +0.000001 0.000001 -0.1449217973 +0.00001 0.00001 -0.1449416964 +0.0001 0.0001 -0.1450216258 +0.001 0.001 -0.1451021493 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..212c9a8 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C2H2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1344201081 +0.000001 0.000001 -0.1347111175 +0.000001 0.00001 -0.1352716768 +0.000001 0.0001 -0.1374321515 +0.000001 0.001 -0.1430418877 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ new file mode 100644 index 0000000..244f7c9 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1491025592 -0.1379575218 +0.000001 0.000001 -0.1492334713 -0.1385588773 +0.000001 0.00001 -0.1493744351 -0.1394056043 +0.000001 0.0001 -0.1503030258 -0.1430704464 +0.000001 0.001 -0.1514467497 -0.1509410444 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..818f739 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1515341742 +0.000001 0.000001 -0.1515343599 +0.00001 0.00001 -0.1515567078 +0.0001 0.0001 -0.1516352818 +0.001 0.001 -0.1517684307 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..018d359 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C2H4_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1399272966 +0.000001 0.000001 -0.1404401885 +0.000001 0.00001 -0.1411851710 +0.000001 0.0001 -0.1441826694 +0.000001 0.001 -0.1510385739 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ new file mode 100644 index 0000000..5d0b32f --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1564455293 -0.1445922367 +0.000001 0.000001 -0.1565879177 -0.1453560648 +0.000001 0.00001 -0.1566871729 -0.1461774313 +0.000001 0.0001 -0.1578551474 -0.1506624453 +0.000001 0.001 -0.1591342765 -0.1602156111 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..92efe3c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1592559898 +0.000001 0.000001 -0.1592572259 +0.00001 0.00001 -0.1592757395 +0.0001 0.0001 -0.1593679561 +0.001 0.001 -0.1595421453 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..b341de0 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C2H6_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1468788987 +0.000001 0.000001 -0.1475439842 +0.000001 0.00001 -0.1483014539 +0.000001 0.0001 -0.1519329856 +0.000001 0.001 -0.1603374084 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ new file mode 100644 index 0000000..d8f5594 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0719231640 -0.0647030704 +0.000001 0.000001 -0.0719349010 -0.0647600330 +0.000001 0.00001 -0.0719764479 -0.0650170523 +0.000001 0.0001 -0.0721533821 -0.0657900423 +0.000001 0.001 -0.0729796954 -0.0697442528 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..1945430 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0731380911 +0.000001 0.000001 -0.0731379298 +0.00001 0.00001 -0.0731390345 +0.0001 0.0001 -0.0731653815 +0.001 0.001 -0.0732697021 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..ba4f3e4 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH2_1A1_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0656407184 +0.000001 0.000001 -0.0656866544 +0.000001 0.00001 -0.0659023155 +0.000001 0.0001 -0.0665712984 +0.000001 0.001 -0.0698735068 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ new file mode 100644 index 0000000..c73be08 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0679235861 -0.0609817255 +0.000001 0.000001 -0.0679432561 -0.0610435799 +0.000001 0.00001 -0.0679780547 -0.0611939982 +0.000001 0.0001 -0.0682390433 -0.0620488558 +0.000001 0.001 -0.0690356902 -0.0657695545 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..431086d --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0693894606 +0.000001 0.000001 -0.0693888396 +0.00001 0.00001 -0.0693888074 +0.0001 0.0001 -0.0694010251 +0.001 0.001 -0.0695554846 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..2f9c2f9 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH2_3B1_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0620555375 +0.000001 0.000001 -0.0621052475 +0.000001 0.00001 -0.0622290383 +0.000001 0.0001 -0.0629351178 +0.000001 0.001 -0.0660516004 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ new file mode 100644 index 0000000..000e827 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.4059048743 -0.4469295126 +0.000001 0.000001 -0.4059820319 -0.4475447425 +0.000001 0.00001 -0.4060218693 -0.4482952879 +0.000001 0.0001 -0.4064500632 -0.4507808451 +0.000001 0.001 -0.4073603984 -0.4585422987 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..393ad20 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4076488114 +0.000001 0.000001 -0.4076564007 +0.00001 0.00001 -0.4076803217 +0.0001 0.0001 -0.4077442718 +0.001 0.001 -0.4078582264 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..9fdfcab --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH3Cl_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4485292065 +0.000001 0.000001 -0.4490864011 +0.000001 0.00001 -0.4498109629 +0.000001 0.0001 -0.4519687826 +0.000001 0.001 -0.4588612502 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ new file mode 100644 index 0000000..f2dbc1c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0753493233 -0.0684833836 +0.000001 0.000001 -0.0753787450 -0.0685980412 +0.000001 0.00001 -0.0754157974 -0.0688501813 +0.000001 0.0001 -0.0757025776 -0.0699863364 +0.000001 0.001 -0.0766270525 -0.0743405373 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..88318c3 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0769932222 +0.000001 0.000001 -0.0769934608 +0.00001 0.00001 -0.0769911136 +0.0001 0.0001 -0.0770187959 +0.001 0.001 -0.0771902701 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..9073708 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH3_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0697899004 +0.000001 0.000001 -0.0698830529 +0.000001 0.00001 -0.0700994179 +0.000001 0.0001 -0.0710401470 +0.000001 0.001 -0.0746468783 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ new file mode 100644 index 0000000..c803dc2 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0811602058 -0.0741946673 +0.000001 0.000001 -0.0812035622 -0.0743962067 +0.000001 0.00001 -0.0812212211 -0.0747669370 +0.000001 0.0001 -0.0815597727 -0.0760466128 +0.000001 0.001 -0.0826578349 -0.0812554339 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..7f6c2d9 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0829219993 +0.000001 0.000001 -0.0829206875 +0.00001 0.00001 -0.0829141783 +0.0001 0.0001 -0.0829428677 +0.001 0.001 -0.0830647673 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..35d1bec --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH4_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0756261967 +0.000001 0.000001 -0.0757925876 +0.000001 0.00001 -0.0761204204 +0.000001 0.0001 -0.0771883810 +0.000001 0.001 -0.0814756074 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ new file mode 100644 index 0000000..9104d0f --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0654698180 -0.0580238276 +0.000001 0.000001 -0.0654759786 -0.0580454938 +0.000001 0.00001 -0.0655154415 -0.0581718929 +0.000001 0.0001 -0.0656179152 -0.0586087322 +0.000001 0.001 -0.0663789909 -0.0614750238 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..5307f9a --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0667190040 +0.000001 0.000001 -0.0667192480 +0.00001 0.00001 -0.0667206981 +0.0001 0.0001 -0.0667464443 +0.001 0.001 -0.0668530503 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..89a5e23 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0589426537 +0.000001 0.000001 -0.0589593265 +0.000001 0.00001 -0.0590605833 +0.000001 0.0001 -0.0594273399 +0.000001 0.001 -0.0617787252 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ new file mode 100644 index 0000000..f886065 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1464011530 -0.1370019245 +0.000001 0.000001 -0.1464539996 -0.1372344011 +0.000001 0.00001 -0.1465381870 -0.1377153475 +0.000001 0.0001 -0.1469487943 -0.1396574549 +0.000001 0.001 -0.1481587539 -0.1463922473 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..136d31c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1482240768 +0.000001 0.000001 -0.1482263076 +0.00001 0.00001 -0.1482459647 +0.0001 0.0001 -0.1483336054 +0.001 0.001 -0.1484893108 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..f5ea2e1 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CN_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1385495070 +0.000001 0.000001 -0.1387468694 +0.000001 0.00001 -0.1391743228 +0.000001 0.0001 -0.1408329068 +0.000001 0.001 -0.1465235318 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ new file mode 100644 index 0000000..9e8840e --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2649054642 -0.2623258175 +0.000001 0.000001 -0.2649940407 -0.2630765434 +0.000001 0.00001 -0.2650100406 -0.2637973105 +0.000001 0.0001 -0.2656362678 -0.2682143577 +0.000001 0.001 -0.2667695050 -0.2776765143 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b0ba620 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2667407589 +0.000001 0.000001 -0.2667465949 +0.00001 0.00001 -0.2667865072 +0.0001 0.0001 -0.2668457886 +0.001 0.001 -0.2669596581 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..ae44e8b --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CO2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2643193710 +0.000001 0.000001 -0.2649892066 +0.000001 0.00001 -0.2656991276 +0.000001 0.0001 -0.2694856968 +0.000001 0.001 -0.2777625070 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ new file mode 100644 index 0000000..d35c8d4 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1637541342 -0.1588258594 +0.000001 0.000001 -0.1637984822 -0.1590744999 +0.000001 0.00001 -0.1638349885 -0.1594597165 +0.000001 0.0001 -0.1641592273 -0.1613065490 +0.000001 0.001 -0.1651644052 -0.1678923357 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..3195993 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1652389156 +0.000001 0.000001 -0.1652426296 +0.00001 0.00001 -0.1652688499 +0.0001 0.0001 -0.1653393263 +0.001 0.001 -0.1654076984 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..92a094f --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1602641049 +0.000001 0.000001 -0.1604787191 +0.000001 0.00001 -0.1608397197 +0.000001 0.0001 -0.1624279465 +0.000001 0.001 -0.1680816653 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ new file mode 100644 index 0000000..7d81d3f --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3735377485 -0.4095684453 +0.000001 0.000001 -0.3735904237 -0.4098681618 +0.000001 0.00001 -0.3736783187 -0.4105734131 +0.000001 0.0001 -0.3737976564 -0.4118263489 +0.000001 0.001 -0.3748082961 -0.4183624251 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..4732486 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3748774837 +0.000001 0.000001 -0.3748816371 +0.00001 0.00001 -0.3749162490 +0.0001 0.0001 -0.3749675251 +0.001 0.001 -0.3751263217 diff --git a/Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..76ef66a --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_CS_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4107409150 +0.000001 0.000001 -0.4110062386 +0.000001 0.00001 -0.4116517546 +0.000001 0.0001 -0.4128472414 +0.000001 0.001 -0.4185025707 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ new file mode 100644 index 0000000..b3f3b20 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0580165906 -0.0502250228 +0.000001 0.000001 -0.0580183030 -0.0502310479 +0.000001 0.00001 -0.0580545614 -0.0502893770 +0.000001 0.0001 -0.0580805746 -0.0503596736 +0.000001 0.001 -0.0586180202 -0.0524701812 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b9ce02a --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0592811260 +0.000001 0.000001 -0.0592805429 +0.00001 0.00001 -0.0592805484 +0.0001 0.0001 -0.0592908204 +0.001 0.001 -0.0593558182 diff --git a/Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..686afaf --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_C_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0510701744 +0.000001 0.000001 -0.0510753406 +0.000001 0.00001 -0.0511131913 +0.000001 0.0001 -0.0511690596 +0.000001 0.001 -0.0529690909 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ new file mode 100644 index 0000000..eede3fa --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.6565264824 -0.7505685991 +0.000001 0.000001 -0.6565583816 -0.7511519721 +0.000001 0.00001 -0.6565111087 -0.7517032378 +0.000001 0.0001 -0.6562772636 -0.7519324432 +0.000001 0.001 -0.6569634595 -0.7612316279 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..8e3bb7c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.6571371122 +0.000001 0.000001 -0.6571502857 +0.00001 0.00001 -0.6571808875 +0.0001 0.0001 -0.6572191333 +0.001 0.001 -0.6573440824 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..36ed280 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Cl2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.7514965873 +0.000001 0.000001 -0.7520406055 +0.000001 0.00001 -0.7526154812 +0.000001 0.0001 -0.7530450998 +0.000001 0.001 -0.7615327358 diff --git a/Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ new file mode 100644 index 0000000..6187058 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.4430537468 -0.4933241062 +0.000001 0.000001 -0.4430748341 -0.4937243397 +0.000001 0.00001 -0.4430517456 -0.4942250949 +0.000001 0.0001 -0.4429287841 -0.4955685064 +0.000001 0.001 -0.4438361248 -0.5038189349 diff --git a/Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..879d768 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4439167031 +0.000001 0.000001 -0.4439243666 +0.00001 0.00001 -0.4439441673 +0.0001 0.0001 -0.4440023843 +0.001 0.001 -0.4441032357 diff --git a/Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..a3433e5 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_ClF_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4945387462 +0.000001 0.000001 -0.4949079490 +0.000001 0.00001 -0.4954111163 +0.000001 0.0001 -0.4968002877 +0.000001 0.001 -0.5039946223 diff --git a/Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ new file mode 100644 index 0000000..a0a8da6 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.4238968035 -0.4698345474 +0.000001 0.000001 -0.4239345144 -0.4702691798 +0.000001 0.00001 -0.4239126167 -0.4707551176 +0.000001 0.0001 -0.4237981082 -0.4716862569 +0.000001 0.001 -0.4247778546 -0.4808517618 diff --git a/Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..5a0822d --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4249119865 +0.000001 0.000001 -0.4249211877 +0.00001 0.00001 -0.4249456596 +0.0001 0.0001 -0.4249891842 +0.001 0.001 -0.4251434470 diff --git a/Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..8e1ed0b --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_ClO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4711296921 +0.000001 0.000001 -0.4715222673 +0.000001 0.00001 -0.4720162436 +0.000001 0.0001 -0.4730209438 +0.000001 0.001 -0.4810724427 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ new file mode 100644 index 0000000..7f34bc9 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3242899900 -0.3700048905 +0.000001 0.000001 -0.3242914197 -0.3700313910 +0.000001 0.00001 -0.3243119911 -0.3702386286 +0.000001 0.0001 -0.3243391541 -0.3704750576 +0.000001 0.001 -0.3243369577 -0.3733206415 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..87be1ac --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3249918254 +0.000001 0.000001 -0.3249921243 +0.00001 0.00001 -0.3250112300 +0.0001 0.0001 -0.3250166559 +0.001 0.001 -0.3250552574 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..272731b --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Cl_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3708028390 +0.000001 0.000001 -0.3708274752 +0.000001 0.00001 -0.3710132712 +0.000001 0.0001 -0.3712282180 +0.000001 0.001 -0.3739346084 diff --git a/Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ new file mode 100644 index 0000000..b52054e --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2286541301 -0.2345770764 +0.000001 0.000001 -0.2286800810 -0.2348909623 +0.000001 0.00001 -0.2286847065 -0.2352673644 +0.000001 0.0001 -0.2288204845 -0.2379194208 +0.000001 0.001 -0.2294085016 -0.2451682580 diff --git a/Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..461bdab --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2296536616 +0.000001 0.000001 -0.2296582261 +0.00001 0.00001 -0.2296600282 +0.0001 0.0001 -0.2296995238 +0.001 0.001 -0.2298441556 diff --git a/Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..3fd84f8 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_F2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2359191530 +0.000001 0.000001 -0.2361993320 +0.000001 0.00001 -0.2365614145 +0.000001 0.0001 -0.2389907296 +0.000001 0.001 -0.2453561465 diff --git a/Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ new file mode 100644 index 0000000..327546e --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1112863483 -0.1133256024 +0.000001 0.000001 -0.1112920339 -0.1133749112 +0.000001 0.00001 -0.1112942415 -0.1134210311 +0.000001 0.0001 -0.1113051261 -0.1139523029 +0.000001 0.001 -0.1113969601 -0.1172595220 diff --git a/Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..cb4fbd7 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1122099683 +0.000001 0.000001 -0.1122113833 +0.00001 0.00001 -0.1122157235 +0.0001 0.0001 -0.1122139677 +0.001 0.001 -0.1123112319 diff --git a/Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..2804afe --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_F_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1143721698 +0.000001 0.000001 -0.1144145910 +0.000001 0.00001 -0.1144591337 +0.000001 0.0001 -0.1149659793 +0.000001 0.001 -0.1179478985 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ new file mode 100644 index 0000000..4570e70 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1723590962 -0.1667343514 +0.000001 0.000001 -0.1724273659 -0.1671664248 +0.000001 0.00001 -0.1724833074 -0.1677094792 +0.000001 0.0001 -0.1730330851 -0.1705991101 +0.000001 0.001 -0.1741791182 -0.1783521855 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..da747ca --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1742526841 +0.000001 0.000001 -0.1742567196 +0.00001 0.00001 -0.1742726539 +0.0001 0.0001 -0.1743354158 +0.001 0.001 -0.1744338970 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..67581c9 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2CO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1684769034 +0.000001 0.000001 -0.1688557388 +0.000001 0.00001 -0.1693625288 +0.000001 0.0001 -0.1718296150 +0.000001 0.001 -0.1784647358 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ new file mode 100644 index 0000000..1ee1e31 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2049433452 -0.2027925507 +0.000001 0.000001 -0.2049859524 -0.2032509722 +0.000001 0.00001 -0.2049359167 -0.2036759737 +0.000001 0.0001 -0.2053523037 -0.2069171911 +0.000001 0.001 -0.2063360624 -0.2163839413 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..69cc1e3 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2063242273 +0.000001 0.000001 -0.2063294072 +0.00001 0.00001 -0.2063521701 +0.0001 0.0001 -0.2064350687 +0.001 0.001 -0.2065817984 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..8f01fa1 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2O2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2043034224 +0.000001 0.000001 -0.2047211485 +0.000001 0.00001 -0.2051882698 +0.000001 0.0001 -0.2080284345 +0.000001 0.001 -0.2164004963 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ new file mode 100644 index 0000000..bc0c122 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1070316967 -0.1057273547 +0.000001 0.000001 -0.1070463292 -0.1058240301 +0.000001 0.00001 -0.1070624961 -0.1060374802 +0.000001 0.0001 -0.1072856939 -0.1072987342 +0.000001 0.001 -0.1076859978 -0.1115490789 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..2c0dd71 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1079802082 +0.000001 0.000001 -0.1079802918 +0.00001 0.00001 -0.1079788068 +0.0001 0.0001 -0.1079935933 +0.001 0.001 -0.1080709515 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..7f0dbbe --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2O_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1067190174 +0.000001 0.000001 -0.1068017215 +0.000001 0.00001 -0.1069843510 +0.000001 0.0001 -0.1080589498 +0.000001 0.001 -0.1118521015 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ new file mode 100644 index 0000000..5e442d8 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3131969487 -0.3531846724 +0.000001 0.000001 -0.3132158545 -0.3533057257 +0.000001 0.00001 -0.3132564558 -0.3536189132 +0.000001 0.0001 -0.3133243267 -0.3543840799 +0.000001 0.001 -0.3138296814 -0.3587094197 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..767abc2 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3142034719 +0.000001 0.000001 -0.3142035074 +0.00001 0.00001 -0.3142091006 +0.0001 0.0001 -0.3142251045 +0.001 0.001 -0.3143292107 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..fe72c72 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H2S_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3540875056 +0.000001 0.000001 -0.3541933513 +0.000001 0.00001 -0.3544755646 +0.000001 0.0001 -0.3551867421 +0.000001 0.001 -0.3590972544 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ new file mode 100644 index 0000000..16402cf --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1813391357 -0.1748819494 +0.000001 0.000001 -0.1814093476 -0.1754158880 +0.000001 0.00001 -0.1814407536 -0.1760488720 +0.000001 0.0001 -0.1821253520 -0.1794723354 +0.000001 0.001 -0.1834063557 -0.1889987323 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..7c9f959 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1835096444 +0.000001 0.000001 -0.1835149398 +0.00001 0.00001 -0.1835310338 +0.0001 0.0001 -0.1835994406 +0.001 0.001 -0.1837364730 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..4f96580 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H3COH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1768484127 +0.000001 0.000001 -0.1773279918 +0.000001 0.00001 -0.1779423777 +0.000001 0.0001 -0.1808272640 +0.000001 0.001 -0.1891154785 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ new file mode 100644 index 0000000..123151a --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3894888456 -0.4246359617 +0.000001 0.000001 -0.3895625780 -0.4252177038 +0.000001 0.00001 -0.3895854080 -0.4260088190 +0.000001 0.0001 -0.3902666711 -0.4292157732 +0.000001 0.001 -0.3914115858 -0.4387831933 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..16432a8 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3915050305 +0.000001 0.000001 -0.3915115788 +0.00001 0.00001 -0.3915376265 +0.0001 0.0001 -0.3916051474 +0.001 0.001 -0.3917192567 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..d091c48 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H3CSH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4263696292 +0.000001 0.000001 -0.4269019085 +0.000001 0.00001 -0.4276859277 +0.000001 0.0001 -0.4303972677 +0.000001 0.001 -0.4389056820 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ new file mode 100644 index 0000000..9a36c68 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1528406985 -0.1447106466 +0.000001 0.000001 -0.1529021463 -0.1450186832 +0.000001 0.00001 -0.1529656717 -0.1455202522 +0.000001 0.0001 -0.1533199485 -0.1473375559 +0.000001 0.001 -0.1546157272 -0.1547061551 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b143775 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1545945332 +0.000001 0.000001 -0.1545975590 +0.00001 0.00001 -0.1546165628 +0.0001 0.0001 -0.1546912273 +0.001 0.001 -0.1547704008 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..5a02704 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HCN_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1462702206 +0.000001 0.000001 -0.1465342120 +0.000001 0.00001 -0.1469948945 +0.000001 0.0001 -0.1485536652 +0.000001 0.001 -0.1547580575 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ new file mode 100644 index 0000000..e56c9cb --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1670192933 -0.1613538259 +0.000001 0.000001 -0.1670714480 -0.1616861768 +0.000001 0.00001 -0.1670839864 -0.1621026277 +0.000001 0.0001 -0.1673954823 -0.1640706655 +0.000001 0.001 -0.1686590419 -0.1718753409 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..e2971ea --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1687628315 +0.000001 0.000001 -0.1687671202 +0.00001 0.00001 -0.1687873653 +0.0001 0.0001 -0.1688513535 +0.001 0.001 -0.1689658301 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..5018c83 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HCO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1630042811 +0.000001 0.000001 -0.1632971374 +0.000001 0.00001 -0.1637126757 +0.000001 0.0001 -0.1654454952 +0.000001 0.001 -0.1720510408 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ new file mode 100644 index 0000000..e088da1 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3303066697 -0.3767081474 +0.000001 0.000001 -0.3303141425 -0.3767823834 +0.000001 0.00001 -0.3303276723 -0.3770266486 +0.000001 0.0001 -0.3304809353 -0.3779963870 +0.000001 0.001 -0.3304026153 -0.3804864823 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..568e4d5 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3309225100 +0.000001 0.000001 -0.3309228206 +0.00001 0.00001 -0.3309397745 +0.0001 0.0001 -0.3309537243 +0.001 0.001 -0.3310177508 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..b752ec5 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HCl_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3774166798 +0.000001 0.000001 -0.3774841501 +0.000001 0.00001 -0.3777126372 +0.000001 0.0001 -0.3785361159 +0.000001 0.001 -0.3810472383 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ new file mode 100644 index 0000000..d6d3187 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1202792286 -0.1235665059 +0.000001 0.000001 -0.1202848250 -0.1236234089 +0.000001 0.00001 -0.1202726302 -0.1237126770 +0.000001 0.0001 -0.1203892443 -0.1246966718 +0.000001 0.001 -0.1205935036 -0.1291487363 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..029650c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1210504571 +0.000001 0.000001 -0.1210504427 +0.00001 0.00001 -0.1210512766 +0.0001 0.0001 -0.1210581812 +0.001 0.001 -0.1211248421 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..a8b26cb --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HF_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1244706777 +0.000001 0.000001 -0.1245222265 +0.000001 0.00001 -0.1246119628 +0.000001 0.0001 -0.1254653099 +0.000001 0.001 -0.1295558229 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ new file mode 100644 index 0000000..e36ce80 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.4305867808 -0.4766339029 +0.000001 0.000001 -0.4306157976 -0.4771045297 +0.000001 0.00001 -0.4305753389 -0.4776196846 +0.000001 0.0001 -0.4306330787 -0.4794357481 +0.000001 0.001 -0.4314764728 -0.4884227096 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..11e03ac --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4315851327 +0.000001 0.000001 -0.4315939456 +0.00001 0.00001 -0.4316208516 +0.0001 0.0001 -0.4316801926 +0.001 0.001 -0.4317954398 diff --git a/Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..2927a77 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_HOCl_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4778649244 +0.000001 0.000001 -0.4783015697 +0.000001 0.00001 -0.4788422742 +0.000001 0.0001 -0.4805730099 +0.000001 0.001 -0.4885775963 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_H_cc-pVDZ new file mode 100644 index 0000000..025cadb --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 +0.000001 0.000001 +0.000001 0.00001 +0.000001 0.0001 +0.000001 0.001 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_H_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..675964d --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 +0.000001 0.000001 +0.00001 0.00001 +0.0001 0.0001 +0.001 0.001 diff --git a/Data/data_sr_dft_new/data_VDZ/data_H_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_H_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..d51b732 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_H_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 +0.000001 0.000001 +0.000001 0.00001 +0.000001 0.0001 +0.000001 0.001 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Li2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_Li2_cc-pVDZ new file mode 100644 index 0000000..5db82c2 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Li2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0764777818 -0.0643766086 +0.000001 0.000001 -0.0762310999 -0.0643441835 +0.000001 0.00001 -0.0758287542 -0.0643291197 +0.000001 0.0001 -0.0743824635 -0.0648304521 +0.000001 0.001 -0.0743824635 -0.0648304521 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Li2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_Li2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..f68bd02 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Li2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0747246940 +0.000001 0.000001 -0.0747279383 +0.00001 0.00001 -0.0747327446 +0.0001 0.0001 -0.0747334014 +0.001 0.001 -0.0747334014 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Li2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_Li2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..e67ebde --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Li2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0643747098 +0.000001 0.000001 -0.0643793822 +0.000001 0.00001 -0.0644061581 +0.000001 0.0001 -0.0649335899 +0.000001 0.001 -0.0649335899 diff --git a/Data/data_sr_dft_new/data_VDZ/data_LiF_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_LiF_cc-pVDZ new file mode 100644 index 0000000..49de79f --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_LiF_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1596961369 -0.1563723345 +0.000001 0.000001 -0.1595936084 -0.1564333239 +0.000001 0.00001 -0.1591998012 -0.1565674975 +0.000001 0.0001 -0.1591540144 -0.1570222250 +0.000001 0.001 -0.1592093840 -0.1611006171 diff --git a/Data/data_sr_dft_new/data_VDZ/data_LiF_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_LiF_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..064f335 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_LiF_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1596824019 +0.000001 0.000001 -0.1596841766 +0.00001 0.00001 -0.1596889064 +0.0001 0.0001 -0.1597028513 +0.001 0.001 -0.1597199474 diff --git a/Data/data_sr_dft_new/data_VDZ/data_LiF_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_LiF_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..3ed72be --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_LiF_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1572165616 +0.000001 0.000001 -0.1572747672 +0.000001 0.00001 -0.1574048175 +0.000001 0.0001 -0.1578235657 +0.000001 0.001 -0.1615831782 diff --git a/Data/data_sr_dft_new/data_VDZ/data_LiH_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_LiH_cc-pVDZ new file mode 100644 index 0000000..daf2293 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_LiH_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0424103601 -0.0351174807 +0.000001 0.000001 -0.0423904550 -0.0351193002 +0.000001 0.00001 -0.0420098815 -0.0351103311 +0.000001 0.0001 -0.0418954828 -0.0352166523 +0.000001 0.001 -0.0415916061 -0.0357550392 diff --git a/Data/data_sr_dft_new/data_VDZ/data_LiH_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_LiH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..dc7fb1a --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_LiH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0417617768 +0.000001 0.000001 -0.0417620861 +0.00001 0.00001 -0.0417642862 +0.0001 0.0001 -0.0417651205 +0.001 0.001 -0.0417715517 diff --git a/Data/data_sr_dft_new/data_VDZ/data_LiH_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_LiH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..3b04704 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_LiH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0353588903 +0.000001 0.000001 -0.0353605788 +0.000001 0.00001 -0.0353738280 +0.000001 0.0001 -0.0354794399 +0.000001 0.001 -0.0359543911 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Li_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_Li_cc-pVDZ new file mode 100644 index 0000000..c898e7c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Li_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0439050762 -0.0333343802 +0.000001 0.000001 -0.0439050762 -0.0333343802 +0.000001 0.00001 -0.0411029804 -0.0325575121 +0.000001 0.0001 +0.000001 0.001 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Li_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_Li_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..6114117 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Li_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0382317318 +0.000001 0.000001 -0.0382317318 +0.00001 0.00001 -0.0382322574 +0.0001 0.0001 +0.001 0.001 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Li_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_Li_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..7345e70 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Li_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0319058112 +0.000001 0.000001 -0.0319058112 +0.000001 0.00001 -0.0319101999 +0.000001 0.0001 +0.000001 0.001 diff --git a/Data/data_sr_dft_new/data_VDZ/data_N2H4_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_N2H4_cc-pVDZ new file mode 100644 index 0000000..763e4a5 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_N2H4_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1804219304 -0.1726257386 +0.000001 0.000001 -0.1804971250 -0.1732328410 +0.000001 0.00001 -0.1804887026 -0.1738544799 +0.000001 0.0001 -0.1813674306 -0.1780143552 +0.000001 0.001 -0.1825213990 -0.1876244794 diff --git a/Data/data_sr_dft_new/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..4cf77f6 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_N2H4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1824536635 +0.000001 0.000001 -0.1824585141 +0.00001 0.00001 -0.1824813114 +0.0001 0.0001 -0.1825806919 +0.001 0.001 -0.1826898049 diff --git a/Data/data_sr_dft_new/data_VDZ/data_N2H4_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_N2H4_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..703a9ac --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_N2H4_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1744967970 +0.000001 0.000001 -0.1750413481 +0.000001 0.00001 -0.1756713874 +0.000001 0.0001 -0.1791134169 +0.000001 0.001 -0.1875429335 diff --git a/Data/data_sr_dft_new/data_VDZ/data_N2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_N2_cc-pVDZ new file mode 100644 index 0000000..3c52302 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_N2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1628105074 -0.1571524925 +0.000001 0.000001 -0.1628711568 -0.1574548524 +0.000001 0.00001 -0.1629304443 -0.1579155893 +0.000001 0.0001 -0.1632634652 -0.1597441810 +0.000001 0.001 -0.1647041605 -0.1680549024 diff --git a/Data/data_sr_dft_new/data_VDZ/data_N2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_N2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..95a92b7 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_N2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1643659515 +0.000001 0.000001 -0.1643698328 +0.00001 0.00001 -0.1644007595 +0.0001 0.0001 -0.1644879402 +0.001 0.001 -0.1645660682 diff --git a/Data/data_sr_dft_new/data_VDZ/data_N2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_N2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..4a58abe --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_N2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1586714036 +0.000001 0.000001 -0.1589257579 +0.000001 0.00001 -0.1593414265 +0.000001 0.0001 -0.1609109007 +0.000001 0.001 -0.1678236584 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NH2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_NH2_cc-pVDZ new file mode 100644 index 0000000..2abea13 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NH2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0865598643 -0.0812349459 +0.000001 0.000001 -0.0865780970 -0.0813276579 +0.000001 0.00001 -0.0866117698 -0.0815403125 +0.000001 0.0001 -0.0868017306 -0.0825213387 +0.000001 0.001 -0.0875901983 -0.0870569500 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NH2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_NH2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..480f211 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NH2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0878843416 +0.000001 0.000001 -0.0878842579 +0.00001 0.00001 -0.0878834669 +0.0001 0.0001 -0.0878974247 +0.001 0.001 -0.0880330007 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NH2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_NH2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..22157c8 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NH2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0824294069 +0.000001 0.000001 -0.0825045387 +0.000001 0.00001 -0.0826877984 +0.000001 0.0001 -0.0835194689 +0.000001 0.001 -0.0873391415 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NH3_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_NH3_cc-pVDZ new file mode 100644 index 0000000..a87ccf8 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NH3_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0937098694 -0.0889846180 +0.000001 0.000001 -0.0937372366 -0.0891274586 +0.000001 0.00001 -0.0937521851 -0.0893830134 +0.000001 0.0001 -0.0941244986 -0.0910885754 +0.000001 0.001 -0.0948816291 -0.0957486829 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NH3_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_NH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..504ecce --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0950136899 +0.000001 0.000001 -0.0950141443 +0.00001 0.00001 -0.0950103475 +0.0001 0.0001 -0.0950379633 +0.001 0.001 -0.0951265162 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NH3_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_NH3_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..98ac147 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NH3_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0901795510 +0.000001 0.000001 -0.0902991818 +0.000001 0.00001 -0.0905273433 +0.000001 0.0001 -0.0919349578 +0.000001 0.001 -0.0958694584 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NH_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_NH_cc-pVDZ new file mode 100644 index 0000000..6283486 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NH_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0781187717 -0.0719179777 +0.000001 0.000001 -0.0781305395 -0.0719621249 +0.000001 0.00001 -0.0781592540 -0.0720997804 +0.000001 0.0001 -0.0782631587 -0.0725724711 +0.000001 0.001 -0.0789251677 -0.0763984187 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NH_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_NH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..d63dca6 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0794958513 +0.000001 0.000001 -0.0794959247 +0.00001 0.00001 -0.0794962400 +0.0001 0.0001 -0.0795131615 +0.001 0.001 -0.0795705911 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NH_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_NH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..14de765 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0731056354 +0.000001 0.000001 -0.0731410705 +0.000001 0.00001 -0.0732585175 +0.000001 0.0001 -0.0736511042 +0.000001 0.001 -0.0769357551 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NO_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_NO_cc-pVDZ new file mode 100644 index 0000000..8fa87f7 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NO_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1767536695 -0.1727310333 +0.000001 0.000001 -0.1768045380 -0.1730661604 +0.000001 0.00001 -0.1768341949 -0.1735056226 +0.000001 0.0001 -0.1769501470 -0.1751119915 +0.000001 0.001 -0.1782477750 -0.1836576328 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NO_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_NO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..862980b --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1782325199 +0.000001 0.000001 -0.1782364673 +0.00001 0.00001 -0.1782573930 +0.0001 0.0001 -0.1783193821 +0.001 0.001 -0.1784191368 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NO_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_NO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..f6fd3ee --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1743192931 +0.000001 0.000001 -0.1746087670 +0.000001 0.00001 -0.1750221339 +0.000001 0.0001 -0.1765129304 +0.000001 0.001 -0.1837238499 diff --git a/Data/data_sr_dft_new/data_VDZ/data_N_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_N_cc-pVDZ new file mode 100644 index 0000000..289d58c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_N_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0685842413 -0.0612287295 +0.000001 0.000001 -0.0685872831 -0.0612439930 +0.000001 0.00001 -0.0686156950 -0.0612944341 +0.000001 0.0001 -0.0686255521 -0.0613687622 +0.000001 0.001 -0.0688310587 -0.0634727580 diff --git a/Data/data_sr_dft_new/data_VDZ/data_N_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_N_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..2863f46 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_N_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0699521872 +0.000001 0.000001 -0.0699513195 +0.00001 0.00001 -0.0699544457 +0.0001 0.0001 -0.0699522971 +0.001 0.001 -0.0699537359 diff --git a/Data/data_sr_dft_new/data_VDZ/data_N_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_N_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..e079d78 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_N_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0623458004 +0.000001 0.000001 -0.0623585765 +0.000001 0.00001 -0.0623901342 +0.000001 0.0001 -0.0624515846 +0.000001 0.001 -0.0643837823 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Na2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_Na2_cc-pVDZ new file mode 100644 index 0000000..d1d5f22 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Na2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.4993937175 -0.5286063798 +0.000001 0.000001 -0.4988470622 -0.5284788155 +0.000001 0.00001 -0.4951213913 -0.5280099896 +0.000001 0.0001 -0.4950785368 -0.5281021087 +0.000001 0.001 -0.4951366028 -0.5284649028 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Na2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_Na2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..904c35e --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Na2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4953961778 +0.000001 0.000001 -0.4953984331 +0.00001 0.00001 -0.4954366489 +0.0001 0.0001 -0.4954767681 +0.001 0.001 -0.4954641514 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Na2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_Na2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..b3d1697 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Na2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.5280613135 +0.000001 0.000001 -0.5280750097 +0.000001 0.00001 -0.5281428257 +0.000001 0.0001 -0.5282310111 +0.000001 0.001 -0.5285482409 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NaCl_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_NaCl_cc-pVDZ new file mode 100644 index 0000000..1725182 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NaCl_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.5826821446 -0.6445062671 +0.000001 0.000001 -0.5826370988 -0.6445571996 +0.000001 0.00001 -0.5823549305 -0.6448355757 +0.000001 0.0001 -0.5821801759 -0.6450545493 +0.000001 0.001 -0.5820712576 -0.6478445272 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..7ce731c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NaCl_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.5824798758 +0.000001 0.000001 -0.5824863532 +0.00001 0.00001 -0.5825125986 +0.0001 0.0001 -0.5825374270 +0.001 0.001 -0.5825876104 diff --git a/Data/data_sr_dft_new/data_VDZ/data_NaCl_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_NaCl_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..0f00c1c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_NaCl_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6450094438 +0.000001 0.000001 -0.6450609846 +0.000001 0.00001 -0.6453172511 +0.000001 0.0001 -0.6455884980 +0.000001 0.001 -0.6483536531 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Na_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_Na_cc-pVDZ new file mode 100644 index 0000000..b199257 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Na_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2543341464 -0.2653751542 +0.000001 0.000001 -0.2531037166 -0.2648637697 +0.000001 0.00001 -0.2513965142 -0.2644514253 +0.000001 0.0001 +0.000001 0.001 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Na_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_Na_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..5410eda --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Na_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2477964625 +0.000001 0.000001 -0.2477973788 +0.00001 0.00001 -0.2478080155 +0.0001 0.0001 +0.001 0.001 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Na_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_Na_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..d26f428 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Na_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.2639075565 +0.000001 0.000001 -0.2639123544 +0.000001 0.00001 -0.2639274433 +0.000001 0.0001 +0.000001 0.001 diff --git a/Data/data_sr_dft_new/data_VDZ/data_O2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_O2_cc-pVDZ new file mode 100644 index 0000000..ac34661 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_O2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.1910250446 -0.1887749677 +0.000001 0.000001 -0.1910718605 -0.1891537930 +0.000001 0.00001 -0.1911042949 -0.1896413793 +0.000001 0.0001 -0.1911278808 -0.1911389579 +0.000001 0.001 -0.1923205142 -0.2003561161 diff --git a/Data/data_sr_dft_new/data_VDZ/data_O2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_O2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..fe5efe7 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_O2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1924200191 +0.000001 0.000001 -0.1924225616 +0.00001 0.00001 -0.1924405157 +0.0001 0.0001 -0.1924738880 +0.001 0.001 -0.1924955541 diff --git a/Data/data_sr_dft_new/data_VDZ/data_O2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_O2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..06863f7 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_O2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.1904586974 +0.000001 0.000001 -0.1907889270 +0.000001 0.00001 -0.1912353099 +0.000001 0.0001 -0.1926782626 +0.000001 0.001 -0.2005801739 diff --git a/Data/data_sr_dft_new/data_VDZ/data_OH_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_OH_cc-pVDZ new file mode 100644 index 0000000..382b5a8 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_OH_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0991676528 -0.0969123250 +0.000001 0.000001 -0.0991764117 -0.0969706066 +0.000001 0.00001 -0.0991978615 -0.0971185054 +0.000001 0.0001 -0.0992968646 -0.0977162358 +0.000001 0.001 -0.0997986736 -0.1023166910 diff --git a/Data/data_sr_dft_new/data_VDZ/data_OH_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_OH_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..a381e3f --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_OH_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.1002103463 +0.000001 0.000001 -0.1002109853 +0.00001 0.00001 -0.1002134037 +0.0001 0.0001 -0.1002223646 +0.001 0.001 -0.1003358248 diff --git a/Data/data_sr_dft_new/data_VDZ/data_OH_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_OH_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..6f6b238 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_OH_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0979838822 +0.000001 0.000001 -0.0980341667 +0.000001 0.00001 -0.0981606862 +0.000001 0.0001 -0.0986689683 +0.000001 0.001 -0.1027295338 diff --git a/Data/data_sr_dft_new/data_VDZ/data_O_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_O_cc-pVDZ new file mode 100644 index 0000000..345a980 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_O_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.0898914628 -0.0864189964 +0.000001 0.000001 -0.0898992950 -0.0864587718 +0.000001 0.00001 -0.0898993363 -0.0865181472 +0.000001 0.0001 -0.0899321312 -0.0866508484 +0.000001 0.001 -0.0901009876 -0.0897948404 diff --git a/Data/data_sr_dft_new/data_VDZ/data_O_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_O_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..67b15b3 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_O_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.0910218589 +0.000001 0.000001 -0.0910223683 +0.00001 0.00001 -0.0910253864 +0.0001 0.0001 -0.0910258461 +0.001 0.001 -0.0911274615 diff --git a/Data/data_sr_dft_new/data_VDZ/data_O_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_O_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..f0505ad --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_O_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.0875547683 +0.000001 0.000001 -0.0875877449 +0.000001 0.00001 -0.0876470911 +0.000001 0.0001 -0.0877522895 +0.000001 0.001 -0.0906189330 diff --git a/Data/data_sr_dft_new/data_VDZ/data_P2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_P2_cc-pVDZ new file mode 100644 index 0000000..60db116 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_P2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.5827698689 -0.6544705857 +0.000001 0.000001 -0.5828287082 -0.6547951288 +0.000001 0.00001 -0.5829751961 -0.6556158031 +0.000001 0.0001 -0.5831314705 -0.6568311534 +0.000001 0.001 -0.5842822170 -0.6640706394 diff --git a/Data/data_sr_dft_new/data_VDZ/data_P2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_P2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..42295c7 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_P2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.5842369195 +0.000001 0.000001 -0.5842452482 +0.00001 0.00001 -0.5842779259 +0.0001 0.0001 -0.5843442892 +0.001 0.001 -0.5843809708 diff --git a/Data/data_sr_dft_new/data_VDZ/data_P2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_P2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..193f358 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_P2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6555700928 +0.000001 0.000001 -0.6558626153 +0.000001 0.00001 -0.6566010826 +0.000001 0.0001 -0.6577388477 +0.000001 0.001 -0.6641487352 diff --git a/Data/data_sr_dft_new/data_VDZ/data_PH2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_PH2_cc-pVDZ new file mode 100644 index 0000000..f0af2a8 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_PH2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2927726336 -0.3270101673 +0.000001 0.000001 -0.2927938827 -0.3271015616 +0.000001 0.00001 -0.2928542714 -0.3273787945 +0.000001 0.0001 -0.2930261551 -0.3281760704 +0.000001 0.001 -0.2937554972 -0.3322515964 diff --git a/Data/data_sr_dft_new/data_VDZ/data_PH2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_PH2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..4131996 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_PH2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2942471723 +0.000001 0.000001 -0.2942476391 +0.00001 0.00001 -0.2942539993 +0.0001 0.0001 -0.2942830491 +0.001 0.001 -0.2943543145 diff --git a/Data/data_sr_dft_new/data_VDZ/data_PH2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_PH2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..40b6fb0 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_PH2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3280743959 +0.000001 0.000001 -0.3281526740 +0.000001 0.00001 -0.3283958580 +0.000001 0.0001 -0.3290988586 +0.000001 0.001 -0.3326709826 diff --git a/Data/data_sr_dft_new/data_VDZ/data_PH3_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_PH3_cc-pVDZ new file mode 100644 index 0000000..1e45595 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_PH3_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2973052698 -0.3313829884 +0.000001 0.000001 -0.2973411577 -0.3315503628 +0.000001 0.00001 -0.2974061715 -0.3319314679 +0.000001 0.0001 -0.2976136819 -0.3329797584 +0.000001 0.001 -0.2987589921 -0.3388732230 diff --git a/Data/data_sr_dft_new/data_VDZ/data_PH3_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_PH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..087e076 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_PH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2988630395 +0.000001 0.000001 -0.2988625452 +0.00001 0.00001 -0.2988677113 +0.0001 0.0001 -0.2988959404 +0.001 0.001 -0.2989964286 diff --git a/Data/data_sr_dft_new/data_VDZ/data_PH3_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_PH3_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..be819d1 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_PH3_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3325245864 +0.000001 0.000001 -0.3326702943 +0.000001 0.00001 -0.3330179010 +0.000001 0.0001 -0.3339667943 +0.000001 0.001 -0.3389916532 diff --git a/Data/data_sr_dft_new/data_VDZ/data_P_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_P_cc-pVDZ new file mode 100644 index 0000000..40e25ff --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_P_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2807166136 -0.3151237818 +0.000001 0.000001 -0.2807178316 -0.3151346049 +0.000001 0.00001 -0.2807675788 -0.3152285402 +0.000001 0.0001 -0.2808469218 -0.3154496582 +0.000001 0.001 -0.2810149746 -0.3177612483 diff --git a/Data/data_sr_dft_new/data_VDZ/data_P_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_P_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..3bc4b14 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_P_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2822696445 +0.000001 0.000001 -0.2822703829 +0.00001 0.00001 -0.2822849172 +0.0001 0.0001 -0.2822881860 +0.001 0.001 -0.2822750053 diff --git a/Data/data_sr_dft_new/data_VDZ/data_P_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_P_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..a14dd60 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_P_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3161054501 +0.000001 0.000001 -0.3161151776 +0.000001 0.00001 -0.3161814126 +0.000001 0.0001 -0.3163541182 +0.000001 0.001 -0.3185891355 diff --git a/Data/data_sr_dft_new/data_VDZ/data_S2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_S2_cc-pVDZ new file mode 100644 index 0000000..911760a --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_S2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.6155242198 -0.6979584116 +0.000001 0.000001 -0.6155656141 -0.6984206804 +0.000001 0.00001 -0.6156128891 -0.6992219504 +0.000001 0.0001 -0.6155268809 -0.6997490485 +0.000001 0.001 -0.6162814826 -0.7080962173 diff --git a/Data/data_sr_dft_new/data_VDZ/data_S2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_S2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..5db4599 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_S2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.6165716694 +0.000001 0.000001 -0.6165800225 +0.00001 0.00001 -0.6166206098 +0.0001 0.0001 -0.6166442821 +0.001 0.001 -0.6168276880 diff --git a/Data/data_sr_dft_new/data_VDZ/data_S2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_S2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..2784154 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_S2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6990854081 +0.000001 0.000001 -0.6995114823 +0.000001 0.00001 -0.7002679192 +0.000001 0.0001 -0.7008755252 +0.000001 0.001 -0.7084857992 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SO2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_SO2_cc-pVDZ new file mode 100644 index 0000000..978b5d8 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SO2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.5072833360 -0.5504126295 +0.000001 0.000001 -0.5073522405 -0.5513446531 +0.000001 0.00001 -0.5072612774 -0.5521483856 +0.000001 0.0001 -0.5077279424 -0.5571260918 +0.000001 0.001 -0.5088342544 -0.5679250768 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SO2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_SO2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..e904f6c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SO2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.5087909953 +0.000001 0.000001 -0.5088037314 +0.00001 0.00001 -0.5088647668 +0.0001 0.0001 -0.5089405084 +0.001 0.001 -0.5090234902 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SO2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_SO2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..659eb3e --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SO2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.5522413662 +0.000001 0.000001 -0.5531015225 +0.000001 0.00001 -0.5539779456 +0.000001 0.0001 -0.5584287369 +0.000001 0.001 -0.5680322453 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SO_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_SO_cc-pVDZ new file mode 100644 index 0000000..9a44336 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SO_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.4034612218 -0.4438709865 +0.000001 0.000001 -0.4035055503 -0.4442705453 +0.000001 0.00001 -0.4035164489 -0.4448196775 +0.000001 0.0001 -0.4034712609 -0.4458991793 +0.000001 0.001 -0.4043833736 -0.4536727542 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SO_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_SO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..0bdd81d --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.4047241522 +0.000001 0.000001 -0.4047304402 +0.00001 0.00001 -0.4047586291 +0.0001 0.0001 -0.4048043416 +0.001 0.001 -0.4048268357 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SO_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_SO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..3023f74 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4453068050 +0.000001 0.000001 -0.4456632607 +0.000001 0.00001 -0.4461987576 +0.000001 0.0001 -0.4472980971 +0.000001 0.001 -0.4541043367 diff --git a/Data/data_sr_dft_new/data_VDZ/data_S_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_S_cc-pVDZ new file mode 100644 index 0000000..7745362 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_S_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3019660895 -0.3412674865 +0.000001 0.000001 -0.3019682930 -0.3412892008 +0.000001 0.00001 -0.3020083195 -0.3414486400 +0.000001 0.0001 -0.3019858272 -0.3415954146 +0.000001 0.001 -0.3021607885 -0.3446032912 diff --git a/Data/data_sr_dft_new/data_VDZ/data_S_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_S_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..69dde77 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_S_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3030235943 +0.000001 0.000001 -0.3030240948 +0.00001 0.00001 -0.3030395360 +0.0001 0.0001 -0.3030448927 +0.001 0.001 -0.3032261562 diff --git a/Data/data_sr_dft_new/data_VDZ/data_S_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_S_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..911b833 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_S_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3421833908 +0.000001 0.000001 -0.3422033391 +0.000001 0.00001 -0.3423346770 +0.000001 0.0001 -0.3425000104 +0.000001 0.001 -0.3453403786 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Si2H6_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_Si2H6_cc-pVDZ new file mode 100644 index 0000000..dcea1ef --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Si2H6_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.5697158894 -0.6299039345 +0.000001 0.000001 -0.5699596656 -0.6308559377 +0.000001 0.00001 -0.5701112133 -0.6318182231 +0.000001 0.0001 -0.5707020534 -0.6345924728 +0.000001 0.001 -0.5727896996 -0.6457319883 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..635a461 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Si2H6_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.5726120576 +0.000001 0.000001 -0.5726205613 +0.00001 0.00001 -0.5726510762 +0.0001 0.0001 -0.5727184616 +0.001 0.001 -0.5728237520 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Si2H6_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_Si2H6_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..62af5f2 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Si2H6_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6319443399 +0.000001 0.000001 -0.6327745467 +0.000001 0.00001 -0.6336789086 +0.000001 0.0001 -0.6361313721 +0.000001 0.001 -0.6456472076 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Si2_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_Si2_cc-pVDZ new file mode 100644 index 0000000..3b943b0 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Si2_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.5482338635 -0.6090747578 +0.000001 0.000001 -0.5482908413 -0.6092572168 +0.000001 0.00001 -0.5484940510 -0.6098674092 +0.000001 0.0001 -0.5487782762 -0.6109627548 +0.000001 0.001 -0.5497124101 -0.6159712465 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Si2_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_Si2_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..da521af --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Si2_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.5502585727 +0.000001 0.000001 -0.5502626230 +0.00001 0.00001 -0.5502737239 +0.0001 0.0001 -0.5503069237 +0.001 0.001 -0.5503988288 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Si2_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_Si2_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..13431fe --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Si2_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.6102332774 +0.000001 0.000001 -0.6103937516 +0.000001 0.00001 -0.6109191337 +0.000001 0.0001 -0.6118960756 +0.000001 0.001 -0.6163986848 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH2_1A1_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_SiH2_1A1_cc-pVDZ new file mode 100644 index 0000000..faeea19 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH2_1A1_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2795339629 -0.3087121173 +0.000001 0.000001 -0.2795530441 -0.3087632278 +0.000001 0.00001 -0.2796114328 -0.3089461015 +0.000001 0.0001 -0.2797517320 -0.3095061687 +0.000001 0.001 -0.2808833299 -0.3137699691 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..b80768c --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2812095337 +0.000001 0.000001 -0.2812096480 +0.00001 0.00001 -0.2812117662 +0.0001 0.0001 -0.2812358642 +0.001 0.001 -0.2813165783 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..c96a134 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH2_1A1_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3097138381 +0.000001 0.000001 -0.3097572013 +0.000001 0.00001 -0.3099161297 +0.000001 0.0001 -0.3104202721 +0.000001 0.001 -0.3139860225 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH2_3B1_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_SiH2_3B1_cc-pVDZ new file mode 100644 index 0000000..7169f55 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH2_3B1_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2768035170 -0.3067822909 +0.000001 0.000001 -0.2768254135 -0.3068397102 +0.000001 0.00001 -0.2768939863 -0.3070130537 +0.000001 0.0001 -0.2770218803 -0.3074856497 +0.000001 0.001 -0.2777688063 -0.3106409359 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..69b23ad --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2781646668 +0.000001 0.000001 -0.2781647820 +0.00001 0.00001 -0.2781717972 +0.0001 0.0001 -0.2781837640 +0.001 0.001 -0.2782453599 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..6d14518 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH2_3B1_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3075802086 +0.000001 0.000001 -0.3076284413 +0.000001 0.00001 -0.3077730411 +0.000001 0.0001 -0.3082045086 +0.000001 0.001 -0.3109174560 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH3_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_SiH3_cc-pVDZ new file mode 100644 index 0000000..dea95e0 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH3_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2819588054 -0.3113744610 +0.000001 0.000001 -0.2819970568 -0.3114903021 +0.000001 0.00001 -0.2820773095 -0.3117692096 +0.000001 0.0001 -0.2823318882 -0.3127848877 +0.000001 0.001 -0.2835145762 -0.3178749355 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..bf9d936 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH3_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2836384133 +0.000001 0.000001 -0.2836390724 +0.00001 0.00001 -0.2836449178 +0.0001 0.0001 -0.2836819404 +0.001 0.001 -0.2838788558 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH3_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_SiH3_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..eb1f9b3 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH3_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3124619438 +0.000001 0.000001 -0.3125613995 +0.000001 0.00001 -0.3128065853 +0.000001 0.0001 -0.3137207128 +0.000001 0.001 -0.3179825858 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH4_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_SiH4_cc-pVDZ new file mode 100644 index 0000000..51979a6 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH4_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2861286507 -0.3149046100 +0.000001 0.000001 -0.2861788871 -0.3150770060 +0.000001 0.00001 -0.2862811514 -0.3154884750 +0.000001 0.0001 -0.2865398956 -0.3167181811 +0.000001 0.001 -0.2880829825 -0.3230612635 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..2e1cad1 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH4_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2881348910 +0.000001 0.000001 -0.2881350255 +0.00001 0.00001 -0.2881476794 +0.0001 0.0001 -0.2881768672 +0.001 0.001 -0.2882763782 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiH4_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_SiH4_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..dae4aaf --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiH4_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3162534215 +0.000001 0.000001 -0.3164044677 +0.000001 0.00001 -0.3167737437 +0.000001 0.0001 -0.3179058477 +0.000001 0.001 -0.3231317844 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiO_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_SiO_cc-pVDZ new file mode 100644 index 0000000..49513ec --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiO_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.3754899526 -0.4057097128 +0.000001 0.000001 -0.3755371997 -0.4059819292 +0.000001 0.00001 -0.3756037672 -0.4064286181 +0.000001 0.0001 -0.3758188909 -0.4080166518 +0.000001 0.001 -0.3766700056 -0.4140062225 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiO_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_SiO_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..854c71e --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiO_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.3770581023 +0.000001 0.000001 -0.3770629587 +0.00001 0.00001 -0.3770712248 +0.0001 0.0001 -0.3771431859 +0.001 0.001 -0.3772439671 diff --git a/Data/data_sr_dft_new/data_VDZ/data_SiO_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_SiO_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..bb39891 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_SiO_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.4070079444 +0.000001 0.000001 -0.4072504219 +0.000001 0.00001 -0.4076651371 +0.000001 0.0001 -0.4091219916 +0.000001 0.001 -0.4143981993 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Si_cc-pVDZ b/Data/data_sr_dft_new/data_VDZ/data_Si_cc-pVDZ new file mode 100644 index 0000000..20057fa --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Si_cc-pVDZ @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.000001 0.0000001 -0.2697846890 -0.3000333754 +0.000001 0.000001 -0.2697861941 -0.3000363480 +0.000001 0.00001 -0.2698105510 -0.3000736475 +0.000001 0.0001 -0.2698964429 -0.3002194877 +0.000001 0.001 -0.2700488505 -0.3010100081 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Si_cc-pVDZ_HF_LDA b/Data/data_sr_dft_new/data_VDZ/data_Si_cc-pVDZ_HF_LDA new file mode 100644 index 0000000..d336108 --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Si_cc-pVDZ_HF_LDA @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.0000001 0.0000001 -0.2714232126 +0.000001 0.000001 -0.2714234422 +0.00001 0.00001 -0.2714261091 +0.0001 0.0001 -0.2714364775 +0.001 0.001 -0.2715015425 diff --git a/Data/data_sr_dft_new/data_VDZ/data_Si_cc-pVDZ_HF_PBE b/Data/data_sr_dft_new/data_VDZ/data_Si_cc-pVDZ_HF_PBE new file mode 100644 index 0000000..57ca7cf --- /dev/null +++ b/Data/data_sr_dft_new/data_VDZ/data_Si_cc-pVDZ_HF_PBE @@ -0,0 +1,6 @@ +# thresh_dens thresh_WF PBE_HF +0.000001 0.0000001 -0.3008544974 +0.000001 0.000001 -0.3008570703 +0.000001 0.00001 -0.3008846889 +0.000001 0.0001 -0.3009958844 +0.000001 0.001 -0.3017746620