EOM-CCSD excitation energies cc-pVQZ

2020-12-03 19:15:49 +01:00 · 2020-12-03 19:15:49 +01:00 · d0a0274016
commit d0a0274016
parent 7a8ccea3b8
37 changed files with 710 additions and 2387 deletions
--- a/output/S_square_double_excited_sf_cis.txt
+++ b/output/S_square_double_excited_sf_cis.txt
@ -1,51 +0,0 @@
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--- a/output/S_square_gs_sf_cis.txt
+++ b/output/S_square_gs_sf_cis.txt
@ -1,51 +0,0 @@
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--- a/output/eighth.txt
+++ b/output/eighth.txt
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--- a/output/eom_cssd_eighth_excitation
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--- a/output/eom_cssd_fifth_excitation
+++ b/output/eom_cssd_fifth_excitation
@ -1,51 +1,71 @@
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--- a/output/eom_cssd_first_excitation
+++ b/output/eom_cssd_first_excitation
@ -1,51 +1,71 @@
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--- a/output/eom_cssd_fourth_excitation
+++ b/output/eom_cssd_fourth_excitation
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--- a/output/eom_cssd_ninth_excitation
+++ b/output/eom_cssd_ninth_excitation
@ -1,51 +1,71 @@
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--- a/output/eom_cssd_second_excitation
+++ b/output/eom_cssd_second_excitation
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--- a/output/eom_cssd_seventh_excitation
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--- a/output/eom_cssd_sixth_excitation
+++ b/output/eom_cssd_sixth_excitation
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--- a/output/eom_cssd_tenth_excitation
+++ b/output/eom_cssd_tenth_excitation
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--- a/output/eom_cssd_third_excitation
+++ b/output/eom_cssd_third_excitation
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--- a/output/fifth.txt
+++ b/output/fifth.txt
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--- a/output/first.txt
+++ b/output/first.txt
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--- a/output/fourth.txt
+++ b/output/fourth.txt
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--- a/output/gaussian_energy_eom_ccsd_first.txt
+++ b/output/gaussian_energy_eom_ccsd_first.txt
@ -1,51 +0,0 @@
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--- a/output/gaussian_energy_eom_ccsd_second.txt
+++ b/output/gaussian_energy_eom_ccsd_second.txt
@ -1,51 +0,0 @@
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--- a/output/h2_eom_cssd_first_excitation.txt
+++ b/output/h2_eom_cssd_first_excitation.txt
@ -1,51 +0,0 @@
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--- a/output/h2_eom_cssd_second_excitation.txt
+++ b/output/h2_eom_cssd_second_excitation.txt
@ -1,51 +0,0 @@
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--- a/output/h2_eom_cssd_third_excitation.txt
+++ b/output/h2_eom_cssd_third_excitation.txt
@ -1,51 +0,0 @@
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--- a/output/h2_qchem_energy_sf_cis.txt
+++ b/output/h2_qchem_energy_sf_cis.txt
@ -1,51 +0,0 @@
-1.05273852
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--- a/output/h2_qchem_energy_sf_cis_double_exc.txt
+++ b/output/h2_qchem_energy_sf_cis_double_exc.txt
@ -1,51 +0,0 @@
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--- a/output/h2_qchem_energy_triplet_cis.txt
+++ b/output/h2_qchem_energy_triplet_cis.txt
@ -1,51 +0,0 @@
-0.56823437
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--- a/output/h2_qchem_first_excitation_cis.txt
+++ b/output/h2_qchem_first_excitation_cis.txt
@ -1,51 +0,0 @@
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--- a/output/h2_qchem_first_excitation_sf_cis.txt
+++ b/output/h2_qchem_first_excitation_sf_cis.txt
@ -1,51 +0,0 @@
-13.1840
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--- a/output/h2_qchem_first_excitation_sf_tddft.txt
+++ b/output/h2_qchem_first_excitation_sf_tddft.txt
@ -1,51 +0,0 @@
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--- a/output/h2_qchem_first_excitation_tddft.txt
+++ b/output/h2_qchem_first_excitation_tddft.txt
@ -1,51 +0,0 @@
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--- a/output/h2_qchem_second_excitation_sf_tddft.txt
+++ b/output/h2_qchem_second_excitation_sf_tddft.txt
@ -1,51 +0,0 @@
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--- a/output/h2_qchem_third_excitation_sf_cis.txt
+++ b/output/h2_qchem_third_excitation_sf_cis.txt
@ -1,51 +0,0 @@
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--- a/output/h2_qchem_third_excitation_sf_tddft.txt
+++ b/output/h2_qchem_third_excitation_sf_tddft.txt
@ -1,51 +0,0 @@
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--- a/output/ninth.txt
+++ b/output/ninth.txt
@ -1,101 +0,0 @@
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--- a/output/second.txt
+++ b/output/second.txt
@ -1,101 +0,0 @@
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--- a/output/seventh.txt
+++ b/output/seventh.txt
@ -1,101 +0,0 @@
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--- a/output/sixth.txt
+++ b/output/sixth.txt
@ -1,101 +0,0 @@
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--- a/output/tenth.txt
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--- a/output/third.txt
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