From 1956469e599661ef94d65d05aa1a10d8d1791859 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 30 Oct 2018 18:14:22 +0100 Subject: [PATCH] HF convergence --- src/Hartree_Fock/Roothaan_Hall_SCF.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f b/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f index 0e5f3b47..012b9a85 100644 --- a/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f +++ b/src/Hartree_Fock/Roothaan_Hall_SCF.irp.f @@ -108,7 +108,7 @@ END_DOC TOUCH mo_coef level_shift Delta_Energy_SCF = HF_energy - energy_SCF_previous energy_SCF = HF_energy - if (level_shift-level_shift_save > 20.d0) exit + if (level_shift-level_shift_save > 200.d0) exit dim_DIIS=0 enddo level_shift = level_shift_save