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Restart pyridine

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Mickaël Véril 2020-12-17 13:46:40 +01:00
parent f8d47d66d7
commit db123b85ab
1 changed files with 17 additions and 0 deletions
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pyridine/cc-pvdz/run_restart.sh Normal file
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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out