From af6a2038d6641e568e7c6043a2417723d42433e9 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Mon, 17 Jul 2023 14:24:49 +0200 Subject: [PATCH] fix bug in MP module --- input/methods | 4 ++-- src/QuAcK/QuAcK.f90 | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/input/methods b/input/methods index 8848a96..0189f66 100644 --- a/input/methods +++ b/input/methods @@ -1,7 +1,7 @@ # RHF UHF RMOM UMOM KS - T F F F F + F T F F F # MP2* MP3 - F F + T T # CCD pCCD DCD CCSD CCSD(T) F F F F F # drCCD rCCD crCCD lCCD diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index bc7f46e..c0d6578 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -368,7 +368,7 @@ program QuAcK if(doMP) then call cpu_time(start_MP) - call MP(doMP2,doMP3,unrestricted,regMP,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) + call MP(doMP2,doMP3,unrestricted,regMP,nBas,nC,nO,nV,nR,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ENuc,EHF,epsHF) call cpu_time(end_MP) t_MP = end_MP - start_MP