diff --git a/output/S_square_double_excited_sf_cis.txt b/output/S_square_double_excited_sf_cis.txt new file mode 100644 index 0000000..4c3f829 --- /dev/null +++ b/output/S_square_double_excited_sf_cis.txt @@ -0,0 +1,51 @@ +0.0391 +0.0585 +0.0812 +0.1032 +0.1206 +0.1314 +0.1359 +0.1358 +0.1330 +0.1290 +0.1252 +0.1222 +0.1205 +0.1203 +0.1215 +0.1239 +0.1274 +0.1320 +0.1374 +0.1434 +0.1499 +0.1565 +0.1632 +0.1696 +0.1757 +0.1813 +0.1863 +0.1907 +0.1944 +0.1973 +0.1995 +0.2114 +0.2107 +0.2093 +0.2074 +0.2049 +0.2021 +0.1989 +0.1956 +0.1921 +0.1886 +0.1853 +0.1820 +0.1791 +0.1763 +0.1739 +0.1718 +0.1699 +0.1684 +0.1671 +0.1660 diff --git a/output/S_square_gs_sf_cis.txt b/output/S_square_gs_sf_cis.txt new file mode 100644 index 0000000..d7024f9 --- /dev/null +++ b/output/S_square_gs_sf_cis.txt @@ -0,0 +1,51 @@ +0.0286 +0.0240 +0.0200 +0.0168 +0.0144 +0.0125 +0.0111 +0.0098 +0.0087 +0.0076 +0.0066 +0.0056 +0.0046 +0.0038 +0.0030 +0.0024 +0.0018 +0.0014 +0.0010 +0.0007 +0.0005 +0.0004 +0.0003 +0.0002 +0.0001 +0.0001 +0.0001 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 diff --git a/output/h2_qchem_first_excitation_sf_cis.txt b/output/h2_qchem_first_excitation_sf_cis.txt new file mode 100644 index 0000000..3831a97 --- /dev/null +++ b/output/h2_qchem_first_excitation_sf_cis.txt @@ -0,0 +1,51 @@ +-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 diff --git a/output/h2_qchem_third_excitation_sf_cis.txt b/output/h2_qchem_third_excitation_sf_cis.txt new file mode 100644 index 0000000..a0a9d22 --- /dev/null +++ b/output/h2_qchem_third_excitation_sf_cis.txt @@ -0,0 +1,51 @@ +1.9828 +2.5978 +3.2852 +3.9969 +4.6879 +5.3271 +5.8988 +6.4001 +6.8357 +7.2139 +7.5440 +7.8347 +8.0936 +8.3272 +8.5410 +8.7393 +8.9251 +9.1005 +9.2670 +9.4257 +9.5776 +9.7236 +9.8647 +10.0014 +10.1345 +10.2642 +10.3908 +10.5144 +10.6350 +10.7527 +10.8674 +10.9785 +11.0856 +11.1900 +11.2916 +11.3900 +11.4851 +11.5768 +11.6648 +11.7492 +11.8299 +11.9070 +11.9805 +12.0505 +12.1172 +12.1807 +12.2413 +12.2990 +12.3540 +12.4067 +12.4570