From 1f4c33cefd9f336ab0528c2d2aae7f35de70ac9e Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Thu, 19 Nov 2020 16:57:28 +0100 Subject: [PATCH] add H2 triplet state energy with SF-CIS --- output/h2_qchem_energy_triplet_cis.txt | 51 ++++++++++++++++++++++++++ 1 file changed, 51 insertions(+) create mode 100644 output/h2_qchem_energy_triplet_cis.txt diff --git a/output/h2_qchem_energy_triplet_cis.txt b/output/h2_qchem_energy_triplet_cis.txt new file mode 100644 index 0000000..bc6a227 --- /dev/null +++ b/output/h2_qchem_energy_triplet_cis.txt @@ -0,0 +1,51 @@ +-0.56823437 +-0.67759269 +-0.75068723 +-0.80367313 +-0.84424161 +-0.87624654 +-0.90181909 +-0.92231778 +-0.93873152 +-0.95183810 +-0.96226704 +-0.97053208 +-0.97705410 +-0.98217865 +-0.98618865 +-0.98931406 +-0.99174044 +-0.99361673 +-0.99506205 +-0.99617130 +-0.99701963 +-0.99766622 +-0.99815734 +-0.99852903 +-0.99880926 +-0.99901968 +-0.99917704 +-0.99929424 +-0.99938122 +-0.99944556 +-0.99949301 +-0.99952793 +-0.99955354 +-0.99957229 +-0.99958596 +-0.99959590 +-0.99960308 +-0.99960825 +-0.99961195 +-0.99961458 +-0.99961643 +-0.99961773 +-0.99961862 +-0.99961922 +-0.99961961 +-0.99961986 +-0.99962000 +-0.99962007 +-0.99962010 +-0.99962010 +-0.99962007