From bacf87e3ffc231ff3c6c95e2f93db98c99d82585 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Wed, 12 Aug 2015 23:45:12 +0000 Subject: [PATCH] protection against case where a single electron is present ... correl. energy=0 --- src/mp2_grad/mp2_energy.F | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/mp2_grad/mp2_energy.F b/src/mp2_grad/mp2_energy.F index bc84cd6187..a3f7978dfb 100644 --- a/src/mp2_grad/mp2_energy.F +++ b/src/mp2_grad/mp2_energy.F @@ -392,6 +392,10 @@ c flag and scaling factors for SCS-MP2 write(6,'('' SCS-MP2 = '', l1)') scs call util_flush(6) endif +c +c this protect against cases where a single electron is present +c + if(noa_active+nob_active.lt.2) goto 1984 c c... A note on notation: arrays for four index quantities of pure spin c... denoted with a _a on the end. Mixed spin case with a _b. On first @@ -553,6 +557,7 @@ c endif end if end if + 1984 continue c c Tally up the total energy c