diff --git a/imidazole/cc-pvdz/imidazole.xyz b/imidazole/cc-pvdz/imidazole.xyz new file mode 100644 index 0000000..d123eb1 --- /dev/null +++ b/imidazole/cc-pvdz/imidazole.xyz @@ -0,0 +1,11 @@ +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 diff --git a/imidazole/cc-pvdz/run_fci.sh b/imidazole/cc-pvdz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/imidazole/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/imidazole/cc-pvtz/imidazole.xyz b/imidazole/cc-pvtz/imidazole.xyz new file mode 100644 index 0000000..d123eb1 --- /dev/null +++ b/imidazole/cc-pvtz/imidazole.xyz @@ -0,0 +1,11 @@ +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 diff --git a/imidazole/cc-pvtz/run_fci.sh b/imidazole/cc-pvtz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/imidazole/cc-pvtz/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 + +