Diff of /branches/vdw/scripts/tsscds.sh

Parent Directory | Revision Log | Patch

	revision 293, Wed Dec 12 16:42:09 2018 UTC	revision 294, Wed Dec 12 16:50:36 2018 UTC
#	Line 375	Line 375
375	if [ $wrkmode -eq 1 ]; then ts_template="$(cat $sharedir/ts_templatefast)" ; fi	if [ $wrkmode -eq 1 ]; then ts_template="$(cat $sharedir/ts_templatefast)" ; fi
376	dum_ts="$(echo "$ts_template" | sed 's/method/'"$method"' charge='$charge'/g')"	dum_ts="$(echo "$ts_template" | sed 's/method/'"$method"' charge='$charge'/g')"
377	dumoldgeofreq="$(cat $sharedir/freq_template2 | sed 's/method/'"$method"' charge='$charge'/g')"	dumoldgeofreq="$(cat $sharedir/freq_template2 | sed 's/method/'"$method"' charge='$charge'/g')"
378	if [ $sampling -lt 3 ]; then	if [ $sampling -ne 3 ]; then
379	echo ""	echo ""
380	echo "Performing frequency calculation"	echo "Performing frequency calculation"
381	dumfreq="$(awk 'BEGIN{one="1"};{if(NR>2 && NF==4) print $1,$2,one,$3,one,$4,one}' $molecule.xyz)"	dumfreq="$(awk 'BEGIN{one="1"};{if(NR>2 && NF==4) print $1,$2,one,$3,one,$4,one}' $molecule.xyz)"

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