inputs and outputs H2

2021-02-26 17:59:00 +01:00 · 2021-02-26 17:59:00 +01:00 · 608547fc85
commit 608547fc85
parent 3ab82a945f
81 changed files with 5751 additions and 0 deletions
--- a/output/H2/SF-TDDFT/lc_wpbe08/1
+++ b/output/H2/SF-TDDFT/lc_wpbe08/1
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--- a/output/H2/SF-TDDFT/lc_wpbe08/2
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--- a/output/H2/SF-TDDFT/lc_wpbe08/3
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_11th_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_11th_excitation
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_12th_excitation
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_13th_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_13th_excitation
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_14th_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_14th_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_eighth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_eighth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_fifth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_fifth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_first_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_first_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_fourth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_fourth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_ninth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_ninth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_second_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_second_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_seventh_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_seventh_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_sixth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_sixth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_tenth_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_tenth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/sf_td_cam_b3lyp_third_excitation
+++ b/output/H2/SF-TDDFT/sf_td_cam_b3lyp_third_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/wb97x_d/1
+++ b/output/H2/SF-TDDFT/wb97x_d/1
@ -0,0 +1,71 @@
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--- a/output/H2/SF-TDDFT/wb97x_d/10
+++ b/output/H2/SF-TDDFT/wb97x_d/10
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--- a/output/H2/SF-TDDFT/wb97x_d/11
+++ b/output/H2/SF-TDDFT/wb97x_d/11
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--- a/output/H2/SF-TDDFT/wb97x_d/12
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--- a/output/H2/SF-TDDFT/wb97x_d/13
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--- a/output/H2/SF-TDDFT/wb97x_d/14
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--- a/output/H2/SF-TDDFT/wb97x_d/15
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--- a/output/H2/SF-TDDFT/wb97x_d/2
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--- a/output/H2/SF-TDDFT/wb97x_d/3
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--- a/output/H2/SF-TDDFT/wb97x_d/4
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--- a/output/H2/SF-TDDFT/wb97x_d/5
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--- a/output/H2/SF-TDDFT/wb97x_d/6
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--- a/output/H2/SF-TDDFT/wb97x_d/7
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--- a/output/H2/SF-TDDFT/wb97x_d/8
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--- a/output/H2/SF-TDDFT/wb97x_d/9
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--- a/output/H2/TDDFT/b3lyp/1
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--- a/output/H2/TDDFT/b3lyp/2
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--- a/output/H2/TDDFT/b3lyp/3
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--- a/output/H2/TDDFT/b3lyp/4
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@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/b3lyp/5
+++ b/output/H2/TDDFT/b3lyp/5
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/b3lyp/6
+++ b/output/H2/TDDFT/b3lyp/6
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/bhhlyp/1
+++ b/output/H2/TDDFT/bhhlyp/1
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/bhhlyp/2
+++ b/output/H2/TDDFT/bhhlyp/2
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/bhhlyp/3
+++ b/output/H2/TDDFT/bhhlyp/3
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/bhhlyp/4
+++ b/output/H2/TDDFT/bhhlyp/4
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/bhhlyp/5
+++ b/output/H2/TDDFT/bhhlyp/5
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/bhhlyp/6
+++ b/output/H2/TDDFT/bhhlyp/6
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/blyp/1
+++ b/output/H2/TDDFT/blyp/1
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/blyp/2
+++ b/output/H2/TDDFT/blyp/2
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/blyp/3
+++ b/output/H2/TDDFT/blyp/3
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/blyp/4
+++ b/output/H2/TDDFT/blyp/4
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/blyp/5
+++ b/output/H2/TDDFT/blyp/5
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/blyp/6
+++ b/output/H2/TDDFT/blyp/6
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/lc_wpbe08/1
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--- a/output/H2/TDDFT/lc_wpbe08/2
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--- a/output/H2/TDDFT/lc_wpbe08/3
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--- a/output/H2/TDDFT/lc_wpbe08/5
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--- a/output/H2/TDDFT/lc_wpbe08/6
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--- a/output/H2/TDDFT/wb97x_d/1
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--- a/output/H2/TDDFT/wb97x_d/2
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--- a/output/H2/TDDFT/wb97x_d/3
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--- a/output/H2/TDDFT/wb97x_d/4
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--- a/output/H2/TDDFT/wb97x_d/5
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--- a/output/H2/TDDFT/wb97x_d/6
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--- a/output/H2/TDDFT/wb97x_d/7
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@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/wb97x_d/8
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