From 286ca3b61c2dbd2b072806cd13e747e862c4333e Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 17 Feb 2016 17:18:48 +0100 Subject: [PATCH] corrected problem in cas_s_selected because of the connected_to_ref_by_mono --- plugins/CAS_SD/H_apply.irp.f | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/plugins/CAS_SD/H_apply.irp.f b/plugins/CAS_SD/H_apply.irp.f index 35c45fb6..aa393bc7 100644 --- a/plugins/CAS_SD/H_apply.irp.f +++ b/plugins/CAS_SD/H_apply.irp.f @@ -20,18 +20,22 @@ print s s = H_apply("CAS_S",do_double_exc=False) +s.unset_double_excitations() print s s = H_apply("CAS_S_selected_no_skip",do_double_exc=False) +s.unset_double_excitations() s.set_selection_pt2("epstein_nesbet_2x2") s.unset_skip() print s s = H_apply("CAS_S_selected",do_double_exc=False) +s.unset_double_excitations() s.set_selection_pt2("epstein_nesbet_2x2") print s s = H_apply("CAS_S_PT2",do_double_exc=False) +s.unset_double_excitations() s.set_perturbation("epstein_nesbet_2x2") print s