From e12f13598a387efafe10c6f4a878378b8012ca3c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 15 Feb 2023 16:26:33 +0100 Subject: [PATCH] Fixed HCore guess with spherical MOs --- src/hartree_fock/scf.irp.f | 1 - 1 file changed, 1 deletion(-) diff --git a/src/hartree_fock/scf.irp.f b/src/hartree_fock/scf.irp.f index 3226073d..a7ac9fe4 100644 --- a/src/hartree_fock/scf.irp.f +++ b/src/hartree_fock/scf.irp.f @@ -49,7 +49,6 @@ subroutine create_guess if (.not.exists) then mo_label = 'Guess' if (mo_guess_type == "HCore") then - mo_coef = ao_ortho_lowdin_coef call restore_symmetry(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10) TOUCH mo_coef call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &