From e8c8bf78032ba1a770ef4764fc38934d03cd15e8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 3 Nov 2020 16:59:57 +0100 Subject: [PATCH] Add pyridine and pyrimidine --- pyridine/cc-pvdz/pyridine.xyz | 13 +++++++++++++ pyridine/cc-pvdz/run_fci.sh | 22 ++++++++++++++++++++++ pyrimidine/cc-pvdz/pyrimidine.xyz | 12 ++++++++++++ pyrimidine/cc-pvdz/run_fci.sh | 22 ++++++++++++++++++++++ 4 files changed, 69 insertions(+) create mode 100644 pyridine/cc-pvdz/pyridine.xyz create mode 100644 pyridine/cc-pvdz/run_fci.sh create mode 100644 pyrimidine/cc-pvdz/pyrimidine.xyz create mode 100644 pyrimidine/cc-pvdz/run_fci.sh diff --git a/pyridine/cc-pvdz/pyridine.xyz b/pyridine/cc-pvdz/pyridine.xyz new file mode 100644 index 0000000..3c2caa1 --- /dev/null +++ b/pyridine/cc-pvdz/pyridine.xyz @@ -0,0 +1,13 @@ +11 + +C 0.00000000 0.00000000 -2.66451139 +C 0.00000000 2.25494985 -1.32069889 +C 0.00000000 -2.25494985 -1.32069889 +C 0.00000000 2.15398594 1.30669632 +C 0.00000000 -2.15398594 1.30669632 +N 0.00000000 0.00000000 2.62778932 +H 0.00000000 0.00000000 -4.70641516 +H 0.00000000 4.05768507 -2.27625442 +H 0.00000000 -4.05768507 -2.27625442 +H 0.00000000 3.88059079 2.40341581 +H 0.00000000 -3.88059079 2.40341581 diff --git a/pyridine/cc-pvdz/run_fci.sh b/pyridine/cc-pvdz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/pyridine/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 + + diff --git a/pyrimidine/cc-pvdz/pyrimidine.xyz b/pyrimidine/cc-pvdz/pyrimidine.xyz new file mode 100644 index 0000000..add8a2f --- /dev/null +++ b/pyrimidine/cc-pvdz/pyrimidine.xyz @@ -0,0 +1,12 @@ +10 + +C 0.00000000 0.00000000 2.41518350 +C 0.00000000 -0.00000000 -2.60410885 +C 0.00000000 2.23272561 -1.22869402 +C 0.00000000 -2.23272561 -1.22869402 +N 0.00000000 2.26214196 1.29619742 +N 0.00000000 -2.26214196 1.29619742 +H 0.00000000 0.00000000 4.45780256 +H 0.00000000 0.00000000 -4.64120942 +H 0.00000000 4.05149341 -2.16351748 +H 0.00000000 -4.05149341 -2.16351748 diff --git a/pyrimidine/cc-pvdz/run_fci.sh b/pyrimidine/cc-pvdz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/pyrimidine/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 + +