From cf7966766bd46971e5cceabd217d58ee080dcf06 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Wed, 20 Jul 2022 09:20:43 -0700 Subject: [PATCH] Update Compiling-NWChem.md more details about getmem.nwchem https://github.com/nwchemgit/nwchem/issues/623 --- Compiling-NWChem.md | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/Compiling-NWChem.md b/Compiling-NWChem.md index daae5ee1..5670b95b 100644 --- a/Compiling-NWChem.md +++ b/Compiling-NWChem.md @@ -172,7 +172,11 @@ initial build of the binary has been completed. The script will choose the defau cd $NWCHEM_TOP/src ../contrib/getmem.nwchem ``` - +If non default compiler are used, the `getmem.nwchem` script must be called, using bash shell, by first specifying the compiler environment variable. The example below uses ifort as Fortran compiler +``` +cd $NWCHEM_TOP/src +FC=ifort ../contrib/getmem.nwchem +``` **MRCC_METHODS** can be set to request the multireference coupled cluster capability to be included in the code, e.g. ```