From 955f2b0b02e7e465b796ce9f426fc286abadde3f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 29 Oct 2018 17:53:56 +0100 Subject: [PATCH] Changed default for level shift --- src/Hartree_Fock/EZFIO.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Hartree_Fock/EZFIO.cfg b/src/Hartree_Fock/EZFIO.cfg index 7f67d961..239b8bfa 100644 --- a/src/Hartree_Fock/EZFIO.cfg +++ b/src/Hartree_Fock/EZFIO.cfg @@ -26,7 +26,7 @@ default: 500 type: Positive_float doc: Energy shift on the virtual MOs to improve SCF convergence interface: ezfio,provider,ocaml -default: 0.1 +default: 1.0 [scf_algorithm] type: character*(32)