diff --git a/pyscf/msdft/noci.py b/pyscf/msdft/noci.py index 4df737d1..46ca1b62 100644 --- a/pyscf/msdft/noci.py +++ b/pyscf/msdft/noci.py @@ -283,12 +283,13 @@ def multi_states_scf(msks, ground_ks=None): log.info('%-2d %18.15g AU %12.6g eV', i+1, e_d, (e_d-e_g)*au2ev) log.info('Single and triple excitation:') - log.info(' E(S) E(T) dEt dEs') + log.info(' E(S) E(T) dEt dEs dSplit') for i, (mf_s, mf_t) in enumerate(zip(mfs_s[::2], mfs_t)): dEt = (mf_t.e_tot - e_g) * au2ev e_split = (mf_s.e_tot - mf_t.e_tot) * au2ev - log.info('%-2d %18.15g AU %18.15g AU %15.9g eV %15.9g eV', - i+1, mf_s.e_tot, mf_t.e_tot, dEt, e_split) + dEs = dEt + 2 * e_split + log.info('%-2d %18.15g AU %18.15g AU %15.9g eV %15.9g eV %15.9g eV', + i+1, mf_s.e_tot, mf_t.e_tot, dEt, dEs, e_split) return [ground_ks], mfs_s, mfs_d, mfs_t class NOCI(lib.StreamObject):