From 39d4186d2844a3eda9c881bdd95ed8a76b3edba5 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 31 Mar 2016 11:51:25 +0200 Subject: [PATCH] Removed extra MRCC iteration --- plugins/MRCC_CASSD/mrcc_cassd.irp.f | 1 - 1 file changed, 1 deletion(-) diff --git a/plugins/MRCC_CASSD/mrcc_cassd.irp.f b/plugins/MRCC_CASSD/mrcc_cassd.irp.f index 4b82bc5f..c5ed175f 100644 --- a/plugins/MRCC_CASSD/mrcc_cassd.irp.f +++ b/plugins/MRCC_CASSD/mrcc_cassd.irp.f @@ -18,7 +18,6 @@ subroutine run E_new = 0.d0 delta_E = 1.d0 iteration = 0 - call diagonalize_ci_dressed(lambda) lambda = 1.d0 do while (delta_E > thresh_mrcc) iteration += 1