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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec

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This commit is contained in:
Pierre-Francois Loos 2020-11-03 14:56:12 +01:00
commit ee70f78f81
4 changed files with 68 additions and 0 deletions
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pyrazine/cc-pvdz/pyrazine.xyz Normal file
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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

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pyrazine/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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pyridazine/cc-pvdz/pyridazine.xyz Normal file
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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

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pyridazine/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