diff --git a/pyrazine/cc-pvdz/localize.sh b/pyrazine/cc-pvdz/localize.sh new file mode 100755 index 0000000..ea1ff3f --- /dev/null +++ b/pyrazine/cc-pvdz/localize.sh @@ -0,0 +1,27 @@ +#!/bin/bash + +# localize.sh xyz basis ezfio charge multiplicity + +XYZ=$1 +BASIS=$2 +EZFIO=${3%/} +CHARGE=${4:-0} +MULT=${5:-1} + +./localize \ + -b $BASIS \ + -x $XYZ \ + -i $EZFIO \ + -c $CHARGE \ + -m $MULT \ + -o ${EZFIO}.mo \ + -s "sp" + +cp -r ${EZFIO} ${EZFIO}.localized + +source ~/tmpdir/qp2/quantum_package.rc + +qp set_file ${EZFIO}.localized +cat ${EZFIO}.mo | qp set mo_basis mo_coef + + diff --git a/pyrazine/cc-pvdz/pyrazine.ang b/pyrazine/cc-pvdz/pyrazine.ang new file mode 100644 index 0000000..0a98f41 --- /dev/null +++ b/pyrazine/cc-pvdz/pyrazine.ang @@ -0,0 +1,12 @@ + 10 + + C 0.00000000 1.12814594 0.69592552 + C 0.00000000 -1.12814594 0.69592552 + C 0.00000000 1.12814594 -0.69592552 + C 0.00000000 -1.12814594 -0.69592552 + N 0.00000000 0.00000000 1.41089287 + N 0.00000000 0.00000000 -1.41089287 + H 0.00000000 2.05718388 1.24480592 + H 0.00000000 -2.05718388 1.24480592 + H 0.00000000 2.05718388 -1.24480592 + H 0.00000000 -2.05718388 -1.24480592 diff --git a/pyrazine/cc-pvdz/run_loc.sh b/pyrazine/cc-pvdz/run_loc.sh new file mode 100755 index 0000000..f9b4918 --- /dev/null +++ b/pyrazine/cc-pvdz/run_loc.sh @@ -0,0 +1,17 @@ +#!/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 + +./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT} +qp set_file ${INPUT}.localized +qp set determinants n_states 1 +qp set determinants read_wf False +qp set determinants s2_eig False +qp set determinants n_det_max 1e8 +qp run fci > ${INPUT}.localized.nofci.out