diff --git a/triazine/cc-pvdz/run_fci.sh b/triazine/cc-pvdz/run_fci.sh new file mode 100644 index 0000000..4df0dd8 --- /dev/null +++ b/triazine/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/triazine/cc-pvdz/triazine.xyz b/triazine/cc-pvdz/triazine.xyz new file mode 100644 index 0000000..a999673 --- /dev/null +++ b/triazine/cc-pvdz/triazine.xyz @@ -0,0 +1,11 @@ +9 + +C 0.00000000 -2.11414732 -1.22060353 +C 0.00000000 0.00000000 2.44120705 +C 0.00000000 2.11414732 -1.22060353 +N 0.00000000 -2.24624733 1.29687150 +N 0.00000000 2.24624733 1.29687150 +N 0.00000000 0.00000000 -2.59374300 +H 0.00000000 3.88296710 -2.24183210 +H 0.00000000 -3.88296710 -2.24183210 +H 0.00000000 0.00000000 4.48366420