From c6b7d257cf9a1e9891b1abaf09b9985acd26d1f9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 12 Nov 2020 11:07:00 +0100 Subject: [PATCH] Add pyrrole --- pyrrole/cc-pvdz/pyrrole.xyz | 12 ++++++++++++ pyrrole/cc-pvdz/run_fci.sh | 22 ++++++++++++++++++++++ 2 files changed, 34 insertions(+) create mode 100644 pyrrole/cc-pvdz/pyrrole.xyz create mode 100644 pyrrole/cc-pvdz/run_fci.sh diff --git a/pyrrole/cc-pvdz/pyrrole.xyz b/pyrrole/cc-pvdz/pyrrole.xyz new file mode 100644 index 0000000..ed35fe9 --- /dev/null +++ b/pyrrole/cc-pvdz/pyrrole.xyz @@ -0,0 +1,12 @@ +10 + +C 0.00000000 2.11924634 0.62676569 +C 0.00000000 -2.11924634 0.62676569 +C 0.00000000 1.34568862 -1.85506908 +C 0.00000000 -1.34568862 -1.85506908 +N 0.00000000 0.00000000 2.10934391 +H 0.00000000 0.00000000 4.00257355 +H 0.00000000 3.97648410 1.44830201 +H 0.00000000 -3.97648410 1.44830201 +H 0.00000000 2.56726559 -3.47837232 +H 0.00000000 -2.56726559 -3.47837232 diff --git a/pyrrole/cc-pvdz/run_fci.sh b/pyrrole/cc-pvdz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/pyrrole/cc-pvdz/run_fci.sh @@ -0,0 +1,22 @@ +#!/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 +qp set_file $INPUT +qp set determinants n_states 1 +qp set determinants read_wf True +qp set determinants s2_eig False +qp set determinants n_det_max 1e7 +qp run scf > ${INPUT}.scf.out +qp set_frozen_core > ${INPUT}.fc.out +qp run fci > ${INPUT}.fci.out || : +qp run save_natorb > ${INPUT}.natorb.out +qp set determinants n_det_max 1e8 +qp run fci > ${INPUT}.nofci.out + +