add S square and excitations of sf-cis

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

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

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

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