diff --git a/Data/data_ethylene/data_AVDZ_ST_state_1 b/Data/data_ethylene/data_AVDZ_ST_state_1 new file mode 100644 index 0000000..21340b8 --- /dev/null +++ b/Data/data_ethylene/data_AVDZ_ST_state_1 @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.00000001 0.00000001 -0.1439906177 -0.1334169336 +0.0000001 0.0000001 -0.1440431817 -0.1336347656 diff --git a/Data/data_ethylene/data_AVDZ_ST_state_2 b/Data/data_ethylene/data_AVDZ_ST_state_2 new file mode 100644 index 0000000..36a964a --- /dev/null +++ b/Data/data_ethylene/data_AVDZ_ST_state_2 @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.00000001 0.00000001 -0.1440108546 -0.1317334295 +0.0000001 0.0000001 -0.1440715896 -0.1319806823 diff --git a/Data/data_ethylene/data_AVDZ_Si_state_1 b/Data/data_ethylene/data_AVDZ_Si_state_1 new file mode 100644 index 0000000..59a9206 --- /dev/null +++ b/Data/data_ethylene/data_AVDZ_Si_state_1 @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.00000001 0.00000001 -0.1441860755 -0.1338690788 +0.0000001 0.0000001 -0.1442276391 -0.1340512993 diff --git a/Data/data_ethylene/data_AVDZ_Si_state_2 b/Data/data_ethylene/data_AVDZ_Si_state_2 new file mode 100644 index 0000000..ab9c737 --- /dev/null +++ b/Data/data_ethylene/data_AVDZ_Si_state_2 @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.00000001 0.00000001 -0.1430018804 -0.1313122670 +0.0000001 0.0000001 -0.1429370682 -0.1314754127 diff --git a/Data/data_ethylene/data_AVDZ_Si_state_3 b/Data/data_ethylene/data_AVDZ_Si_state_3 new file mode 100644 index 0000000..067339a --- /dev/null +++ b/Data/data_ethylene/data_AVDZ_Si_state_3 @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.00000001 0.00000001 -0.1429925483 -0.1336462831 +0.0000001 0.0000001 -0.1430208535 -0.1338397867 diff --git a/Data/data_ethylene/data_AVDZ_Si_state_4 b/Data/data_ethylene/data_AVDZ_Si_state_4 new file mode 100644 index 0000000..7d2a7a7 --- /dev/null +++ b/Data/data_ethylene/data_AVDZ_Si_state_4 @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.00000001 0.00000001 -0.1440614485 -0.1316127858 +0.0000001 0.0000001 -0.1439562957 -0.1317511190 diff --git a/Data/data_ethylene/data_AVTZ_ST_state_1 b/Data/data_ethylene/data_AVTZ_ST_state_1 new file mode 100644 index 0000000..d718817 --- /dev/null +++ b/Data/data_ethylene/data_AVTZ_ST_state_1 @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.00000001 0.00000001 -0.0793082296 -0.0787857152 +0.0000001 0.0000001 -0.0793537994 -0.0789481542 diff --git a/Data/data_ethylene/data_AVTZ_ST_state_2 b/Data/data_ethylene/data_AVTZ_ST_state_2 new file mode 100644 index 0000000..6047e1d --- /dev/null +++ b/Data/data_ethylene/data_AVTZ_ST_state_2 @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.00000001 0.00000001 -0.0794753722 -0.0782380059 +0.0000001 0.0000001 -0.0795111518 -0.0784036508 diff --git a/Data/data_ethylene/data_AVTZ_Si_state_1 b/Data/data_ethylene/data_AVTZ_Si_state_1 new file mode 100644 index 0000000..5996ca5 --- /dev/null +++ b/Data/data_ethylene/data_AVTZ_Si_state_1 @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.00000001 0.00000001 -0.0795963235 -0.0795680020 +0.0000001 0.0000001 -0.0796124431 -0.0796353138 diff --git a/Data/data_ethylene/data_AVTZ_Si_state_2 b/Data/data_ethylene/data_AVTZ_Si_state_2 new file mode 100644 index 0000000..3b0fa67 --- /dev/null +++ b/Data/data_ethylene/data_AVTZ_Si_state_2 @@ -0,0 +1,3 @@ +# thresh_dens thresh_WF LDA_PSI PBE_PSI +0.00000001 0.00000001 -0.0799609732 -0.0785952555 +0.0000001 0.0000001 -0.0799776570 -0.0786407856