H2 b3lyp results

2021-01-20 08:12:46 +01:00 · 2021-01-20 08:12:46 +01:00 · ecb8acd30d
commit ecb8acd30d
parent 42b51637e9
17 changed files with 49274 additions and 0 deletions
--- a/output/H2/TDDFT/h2_scan_uhf_b3lyp.com
+++ b/output/H2/TDDFT/h2_scan_uhf_b3lyp.com
@ -0,0 +1,10 @@
+#P B3LYP UHF/cc-pvqz TD=(NStates=15,Singlets) 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.log
+++ b/output/H2/TDDFT/h2_scan_uhf_b3lyp.log
--- a/output/H2/TDDFT/tddft_b3lyp_13th_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_13th_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_14th_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_14th_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_15th_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_15th_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_eighth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_eighth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_eleventh_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_eleventh_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_fifth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_fifth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_first_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_first_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_fourth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_fourth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_ninth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_ninth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_second_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_second_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_seventh_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_seventh_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_sixth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_sixth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_tenth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_tenth_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_third_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_third_excitation
@ -0,0 +1,71 @@
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--- a/output/H2/TDDFT/tddft_b3lyp_twelfth_excitation
+++ b/output/H2/TDDFT/tddft_b3lyp_twelfth_excitation
@ -0,0 +1,71 @@
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