From af0fd6848ae25255a656e6323ba35b061aafc69e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 3 Nov 2020 14:19:53 +0100 Subject: [PATCH 1/2] Add pyrazine --- pyrazine/cc-pvdz/pyrazine.xyz | 12 ++++++++++++ pyrazine/cc-pvdz/run_fci.sh | 22 ++++++++++++++++++++++ 2 files changed, 34 insertions(+) create mode 100644 pyrazine/cc-pvdz/pyrazine.xyz create mode 100644 pyrazine/cc-pvdz/run_fci.sh diff --git a/pyrazine/cc-pvdz/pyrazine.xyz b/pyrazine/cc-pvdz/pyrazine.xyz new file mode 100644 index 0000000..7310155 --- /dev/null +++ b/pyrazine/cc-pvdz/pyrazine.xyz @@ -0,0 +1,12 @@ +10 + +C 0.00000000 2.13188686 1.31510863 +C 0.00000000 -2.13188686 1.31510863 +C 0.00000000 2.13188686 -1.31510863 +C 0.00000000 -2.13188686 -1.31510863 +N 0.00000000 0.00000000 2.66620111 +N 0.00000000 0.00000000 -2.66620111 +H 0.00000000 3.88751412 2.35234226 +H 0.00000000 -3.88751412 2.35234226 +H 0.00000000 3.88751412 -2.35234226 +H 0.00000000 -3.88751412 -2.35234226 diff --git a/pyrazine/cc-pvdz/run_fci.sh b/pyrazine/cc-pvdz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/pyrazine/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 + + From c2a8f8e909af188ffe550ea52eb17595b94e9a9f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 3 Nov 2020 14:28:44 +0100 Subject: [PATCH 2/2] Add pyridazine --- pyridazine/cc-pvdz/pyridazine.xyz | 12 ++++++++++++ pyridazine/cc-pvdz/run_fci.sh | 22 ++++++++++++++++++++++ 2 files changed, 34 insertions(+) create mode 100644 pyridazine/cc-pvdz/pyridazine.xyz create mode 100644 pyridazine/cc-pvdz/run_fci.sh diff --git a/pyridazine/cc-pvdz/pyridazine.xyz b/pyridazine/cc-pvdz/pyridazine.xyz new file mode 100644 index 0000000..c4e5910 --- /dev/null +++ b/pyridazine/cc-pvdz/pyridazine.xyz @@ -0,0 +1,12 @@ +10 + +C 0.00000000 1.30150855 -2.31552865 +C 0.00000000 -1.30150855 -2.31552865 +C 0.00000000 2.49271907 0.03513416 +C 0.00000000 -2.49271907 0.03513416 +N 0.00000000 1.26228251 2.23104685 +N 0.00000000 -1.26228251 2.23104685 +H 0.00000000 4.52804172 0.19299731 +H 0.00000000 -4.52804172 0.19299731 +H 0.00000000 2.39011496 -4.03967703 +H 0.00000000 -2.39011496 -4.03967703 diff --git a/pyridazine/cc-pvdz/run_fci.sh b/pyridazine/cc-pvdz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/pyridazine/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 + +