Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/sfBSE

2021-01-20 18:04:38 +01:00 · 2021-01-20 18:04:38 +01:00 · 4d0fde1be0
commit 4d0fde1be0
parent ceb50cbf93 226a37acb8
60 changed files with 12893 additions and 62212 deletions
--- a/output/H2/TDDFT/h2_scan_uhf.com
+++ b/output/H2/TDDFT/h2_scan_uhf.com
@ -1,10 +0,0 @@
-#P BHandHLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nosym scan
-
-h2 molecule
-
-0 1
-h
-h 1 R
-
-R 0.5 70 0.05
-
--- a/output/H2/TDDFT/h2_scan_uhf_b3lyp.com
+++ b/output/H2/TDDFT/h2_scan_uhf_b3lyp.com
@ -1,4 +1,4 @@
-#P B3LYP UHF/cc-pvqz TD=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan
+#P B3LYP UHF/cc-pvqz TDA=(NStates=15,Singlets) 6D 10F guess=mix pop=full nosym scan

 h2 molecule

--- a/output/H2/TDDFT/h2_scan_uhf_b3lyp.log
+++ b/output/H2/TDDFT/h2_scan_uhf_b3lyp.log
--- a/output/H2/TDDFT/h2_scan_uhf_bhhlyp.com
+++ b/output/H2/TDDFT/h2_scan_uhf_bhhlyp.com
@ -0,0 +1,10 @@
+#P BHandHLYP UHF/cc-pvqz TDA=(NStates=10) 6D 10F guess=mix pop=full nosym scan
+
+h2 molecule
+
+0 1
+h
+h 1 R
+
+R 0.5 70 0.05
+
--- a/output/H2/TDDFT/h2_scan_uhf_bhhlyp.log
+++ b/output/H2/TDDFT/h2_scan_uhf_bhhlyp.log
--- a/output/H2/TDDFT/h2_tddft_eighth_excitation
+++ b/output/H2/TDDFT/h2_tddft_eighth_excitation
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_eighth_oscillator_strength
+++ b/output/H2/TDDFT/h2_tddft_eighth_oscillator_strength
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_fifth_excitation
+++ b/output/H2/TDDFT/h2_tddft_fifth_excitation
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_fifth_oscillator_strength
+++ b/output/H2/TDDFT/h2_tddft_fifth_oscillator_strength
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_first_excitation
+++ b/output/H2/TDDFT/h2_tddft_first_excitation
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_first_oscillator_strength
+++ b/output/H2/TDDFT/h2_tddft_first_oscillator_strength
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_fourth_excitation
+++ b/output/H2/TDDFT/h2_tddft_fourth_excitation
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_fourth_oscillator_strength
+++ b/output/H2/TDDFT/h2_tddft_fourth_oscillator_strength
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_ninth_excitation
+++ b/output/H2/TDDFT/h2_tddft_ninth_excitation
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_ninth_oscillator_strength
+++ b/output/H2/TDDFT/h2_tddft_ninth_oscillator_strength
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_second_excitation
+++ b/output/H2/TDDFT/h2_tddft_second_excitation
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_second_oscillator_strength
+++ b/output/H2/TDDFT/h2_tddft_second_oscillator_strength
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_seventh_excitation
+++ b/output/H2/TDDFT/h2_tddft_seventh_excitation
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_seventh_oscillator_strength
+++ b/output/H2/TDDFT/h2_tddft_seventh_oscillator_strength
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_sixth_excitation
+++ b/output/H2/TDDFT/h2_tddft_sixth_excitation
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_sixth_oscillator_strength
+++ b/output/H2/TDDFT/h2_tddft_sixth_oscillator_strength
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_tenth_excitation
+++ b/output/H2/TDDFT/h2_tddft_tenth_excitation
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_tenth_oscillator_strength
+++ b/output/H2/TDDFT/h2_tddft_tenth_oscillator_strength
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_third_excitation
+++ b/output/H2/TDDFT/h2_tddft_third_excitation
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/h2_tddft_third_oscillator_strength
+++ b/output/H2/TDDFT/h2_tddft_third_oscillator_strength
@ -1,71 +0,0 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_13th_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_13th_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_14th_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_14th_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_15th_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_15th_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_eighth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_eighth_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_eleventh_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_eleventh_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_fifth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_fifth_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_first_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_first_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_fourth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_fourth_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_ninth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_ninth_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_second_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_second_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_seventh_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_seventh_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_sixth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_sixth_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_tenth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_tenth_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_third_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_third_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_twelfth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_twelfth_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_bhhlyp_eighth_excitation
+++ b/output/H2/TDDFT/tddft_bhhlyp_eighth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_bhhlyp_fifth_excitation
+++ b/output/H2/TDDFT/tddft_bhhlyp_fifth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_bhhlyp_first_excitation
+++ b/output/H2/TDDFT/tddft_bhhlyp_first_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_bhhlyp_fourth_excitation
+++ b/output/H2/TDDFT/tddft_bhhlyp_fourth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_bhhlyp_ninth_excitation
+++ b/output/H2/TDDFT/tddft_bhhlyp_ninth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_bhhlyp_second_excitation
+++ b/output/H2/TDDFT/tddft_bhhlyp_second_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_bhhlyp_seventh_excitation
+++ b/output/H2/TDDFT/tddft_bhhlyp_seventh_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_bhhlyp_sixth_excitation
+++ b/output/H2/TDDFT/tddft_bhhlyp_sixth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_bhhlyp_tenth_excitation
+++ b/output/H2/TDDFT/tddft_bhhlyp_tenth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_bhhlyp_third_excitation
+++ b/output/H2/TDDFT/tddft_bhhlyp_third_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_blyp_eighth_excitation
+++ b/output/H2/TDDFT/tddft_blyp_eighth_excitation
@ -1,26 +1,71 @@
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--- a/output/H2/TDDFT/tddft_blyp_fifth_excitation
+++ b/output/H2/TDDFT/tddft_blyp_fifth_excitation
@ -1,30 +1,71 @@
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--- a/output/H2/TDDFT/tddft_blyp_first_excitation
+++ b/output/H2/TDDFT/tddft_blyp_first_excitation
@ -1,63 +1,71 @@
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--- a/output/H2/TDDFT/tddft_blyp_fourth_excitation
+++ b/output/H2/TDDFT/tddft_blyp_fourth_excitation
@ -1,31 +1,71 @@
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--- a/output/H2/TDDFT/tddft_blyp_ninth_excitation
+++ b/output/H2/TDDFT/tddft_blyp_ninth_excitation
@ -1,24 +1,71 @@
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--- a/output/H2/TDDFT/tddft_blyp_second_excitation
+++ b/output/H2/TDDFT/tddft_blyp_second_excitation
@ -1,71 +1,71 @@
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--- a/output/H2/TDDFT/tddft_blyp_seventh_excitation
+++ b/output/H2/TDDFT/tddft_blyp_seventh_excitation
@ -1,28 +1,71 @@
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--- a/output/H2/TDDFT/tddft_blyp_sixth_excitation
+++ b/output/H2/TDDFT/tddft_blyp_sixth_excitation
@ -1,29 +1,71 @@
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--- a/output/H2/TDDFT/tddft_blyp_tenth_excitation
+++ b/output/H2/TDDFT/tddft_blyp_tenth_excitation
@ -1,22 +1,71 @@
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--- a/output/H2/TDDFT/tddft_blyp_third_excitation
+++ b/output/H2/TDDFT/tddft_blyp_third_excitation
@ -1,32 +1,71 @@
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