CIS, TDDFT, SF-CIS and SF_TDDFT excitation energies

2020-12-04 13:50:53 +01:00 · 2020-12-04 13:50:53 +01:00 · 8bb1362e8d
commit 8bb1362e8d
parent 288b84f2e9
40 changed files with 2810 additions and 2010 deletions
--- a/output/cis_eighth_excitation
+++ b/output/cis_eighth_excitation
@ -1,51 +1,71 @@
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--- a/output/cis_fifth_excitation
+++ b/output/cis_fifth_excitation
@ -1,51 +1,71 @@
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--- a/output/cis_first_excitation
+++ b/output/cis_first_excitation
@ -1,51 +1,71 @@
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--- a/output/cis_fourth_excitation
+++ b/output/cis_fourth_excitation
@ -1,51 +1,71 @@
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--- a/output/cis_ninth_excitation
+++ b/output/cis_ninth_excitation
@ -1,51 +1,71 @@
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--- a/output/cis_second_excitation
+++ b/output/cis_second_excitation
@ -1,51 +1,71 @@
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--- a/output/cis_seventh_excitation
+++ b/output/cis_seventh_excitation
@ -1,51 +1,71 @@
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--- a/output/cis_sixth_excitation
+++ b/output/cis_sixth_excitation
@ -1,51 +1,71 @@
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--- a/output/cis_tenth_excitation
+++ b/output/cis_tenth_excitation
@ -1,51 +1,71 @@
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--- a/output/cis_third_excitation
+++ b/output/cis_third_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_cis_eighth_excitation
+++ b/output/sf_cis_eighth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_cis_fifth_excitation
+++ b/output/sf_cis_fifth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_cis_first_excitation
+++ b/output/sf_cis_first_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_cis_fourth_excitation
+++ b/output/sf_cis_fourth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_cis_ninth_excitation
+++ b/output/sf_cis_ninth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_cis_second_excitation
+++ b/output/sf_cis_second_excitation
@ -1,3 +1,46 @@
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@ -9,43 +52,20 @@
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--- a/output/sf_cis_seventh_excitation
+++ b/output/sf_cis_seventh_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_cis_sixth_excitation
+++ b/output/sf_cis_sixth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_cis_tenth_excitation
+++ b/output/sf_cis_tenth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_cis_third_excitation
+++ b/output/sf_cis_third_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_tddft_eighth_excitation
+++ b/output/sf_tddft_eighth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_tddft_fifth_excitation
+++ b/output/sf_tddft_fifth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_tddft_first_excitation
+++ b/output/sf_tddft_first_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_tddft_fourth_excitation
+++ b/output/sf_tddft_fourth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_tddft_ninth_excitation
+++ b/output/sf_tddft_ninth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_tddft_second_excitation
+++ b/output/sf_tddft_second_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_tddft_seventh_excitation
+++ b/output/sf_tddft_seventh_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_tddft_sixth_excitation
+++ b/output/sf_tddft_sixth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_tddft_tenth_excitation
+++ b/output/sf_tddft_tenth_excitation
@ -1,51 +1,71 @@
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--- a/output/sf_tddft_third_excitation
+++ b/output/sf_tddft_third_excitation
@ -1,51 +1,71 @@
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--- a/output/tddft_eighth_excitation
+++ b/output/tddft_eighth_excitation
@ -1,51 +1,71 @@
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--- a/output/tddft_fifth_excitation
+++ b/output/tddft_fifth_excitation
@ -1,51 +1,71 @@
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--- a/output/tddft_first_excitation
+++ b/output/tddft_first_excitation
@ -1,51 +1,71 @@
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--- a/output/tddft_fourth_excitation
+++ b/output/tddft_fourth_excitation
@ -1,51 +1,71 @@
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--- a/output/tddft_ninth_excitation
+++ b/output/tddft_ninth_excitation
@ -1,51 +1,71 @@
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--- a/output/tddft_second_excitation
+++ b/output/tddft_second_excitation
@ -1,51 +1,71 @@
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--- a/output/tddft_seventh_excitation
+++ b/output/tddft_seventh_excitation
@ -1,51 +1,71 @@
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--- a/output/tddft_sixth_excitation
+++ b/output/tddft_sixth_excitation
@ -1,51 +1,71 @@
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--- a/output/tddft_tenth_excitation
+++ b/output/tddft_tenth_excitation
@ -1,51 +1,71 @@
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--- a/output/tddft_third_excitation
+++ b/output/tddft_third_excitation
@ -1,51 +1,71 @@
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