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Add imidazole

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Mickaël Véril 2020-10-28 11:11:28 +01:00
parent bc3ddcd73d
commit b4ba8ec19e
4 changed files with 66 additions and 0 deletions
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11
imidazole/cc-pvdz/imidazole.xyz Normal file
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9
C 0.41662795 2.06006259 0.00000000
C -1.52618386 -1.62343163 0.00000000
C 1.04160471 -1.93007427 0.00000000
N -1.90345764 0.94914956 0.00000000
N 2.24215443 0.38083431 0.00000000
H 0.65501634 4.07748278 0.00000000
H -3.57500545 1.84103166 0.00000000
H -3.06363894 -2.94559167 0.00000000
H 2.08673940 -3.67001102 0.00000000

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imidazole/cc-pvdz/run_fci.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
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

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imidazole/cc-pvtz/imidazole.xyz Normal file
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9
C 0.41662795 2.06006259 0.00000000
C -1.52618386 -1.62343163 0.00000000
C 1.04160471 -1.93007427 0.00000000
N -1.90345764 0.94914956 0.00000000
N 2.24215443 0.38083431 0.00000000
H 0.65501634 4.07748278 0.00000000
H -3.57500545 1.84103166 0.00000000
H -3.06363894 -2.94559167 0.00000000
H 2.08673940 -3.67001102 0.00000000

22
imidazole/cc-pvtz/run_fci.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
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