diff --git a/output/h2_qchem_first_excitation_cis.txt b/output/h2_qchem_first_excitation_cis.txt new file mode 100644 index 0000000..081f32a --- /dev/null +++ b/output/h2_qchem_first_excitation_cis.txt @@ -0,0 +1,51 @@ +13.9868 +12.3097 +10.6867 +9.1380 +7.6843 +6.3417 +5.1183 +4.0147 +3.0258 +2.1433 +1.3570 +0.6568 +0.0329 +-0.5240 +-1.0220 +-1.4686 +-1.8700 +-2.2317 +-2.5587 +-2.8550 +-3.1243 +-3.3697 +-3.5939 +-3.7994 +-3.9881 +-4.1620 +-4.3224 +-4.4707 +-4.6081 +-4.7355 +-4.8539 +-4.9639 +-5.0663 +-5.1616 +-5.2505 +-5.3333 +-5.4105 +-5.4825 +-5.5497 +-5.6124 +-5.6710 +-5.7256 +-5.7767 +-5.8245 +-5.8691 +-5.9110 +-5.9502 +-5.9869 +-6.0215 +-6.0539 +-6.0845 diff --git a/output/h2_qchem_first_excitation_sf_cis.txt b/output/h2_qchem_first_excitation_sf_cis.txt index 081f32a..3831a97 100644 --- a/output/h2_qchem_first_excitation_sf_cis.txt +++ b/output/h2_qchem_first_excitation_sf_cis.txt @@ -1,51 +1,51 @@ -13.9868 -12.3097 -10.6867 -9.1380 -7.6843 -6.3417 -5.1183 -4.0147 -3.0258 -2.1433 -1.3570 -0.6568 -0.0329 --0.5240 --1.0220 --1.4686 --1.8700 --2.2317 --2.5587 --2.8550 --3.1243 --3.3697 --3.5939 --3.7994 --3.9881 --4.1620 --4.3224 --4.4707 --4.6081 --4.7355 --4.8539 --4.9639 --5.0663 --5.1616 --5.2505 --5.3333 --5.4105 --5.4825 --5.5497 --5.6124 --5.6710 --5.7256 --5.7767 --5.8245 --5.8691 --5.9110 --5.9502 --5.9869 --6.0215 --6.0539 --6.0845 +-13.1840 +-11.7831 +-10.4025 +-9.0624 +-7.7905 +-6.6129 +-5.5473 +-4.6021 +-3.7780 +-3.0700 +-2.4699 +-1.9680 +-1.5536 +-1.2157 +-0.9435 +-0.7269 +-0.5562 +-0.4230 +-0.3201 +-0.2410 +-0.1807 +-0.1350 +-0.1005 +-0.0746 +-0.0552 +-0.0407 +-0.0299 +-0.0220 +-0.0161 +-0.0117 +-0.0086 +-0.0062 +-0.0045 +-0.0033 +-0.0024 +-0.0017 +-0.0013 +-0.0009 +-0.0007 +-0.0005 +-0.0003 +-0.0003 +-0.0002 +-0.0001 +-0.0001 +-0.0001 +-0.0001 +-0.0000 +-0.0000 +-0.0000 +-0.0000