From 482bda2f71dd4cf77259ffe766d9afe86d340db1 Mon Sep 17 00:00:00 2001 From: Quan Phung Date: Sun, 29 Apr 2018 22:44:47 +0200 Subject: [PATCH] Fix bug in excited state calculations --- molcas/block_calldmrg.C | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/molcas/block_calldmrg.C b/molcas/block_calldmrg.C index c76370e..c7299f6 100644 --- a/molcas/block_calldmrg.C +++ b/molcas/block_calldmrg.C @@ -139,7 +139,7 @@ void block_calldmrg ( } else { if(Restart == 1 && N_roots > 1) - fcon << "restart" << endl; + fcon << "fullrestart" << endl; else fcon << "fullrestart" << endl; fcon << "reset_iter" << endl;