Ec/pyrimidine/cc-pvdz/localize.sh

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2020-12-05 15:31:23 +01:00
#!/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