CBE60547/Labs/Gamess/FCH2CH2F/SYMMETRY/vib-sym.sh at master · wmfschneider/CBE60547 · GitHub

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#!/bin/bash
#$ -pe smp 4
#$ -q debug
#$ -N gamess
module load gamess

THISNAME=vib-sym
MYRUNGAMESS=$HOME/CBE60547/Labs/Gamess/bin/rungms

cat <<EOF > ~/.gmsrc
set SCR=/scratch365/$USER
set USERSCR=$PWD
EOF

cat<<'EOF' > $THISNAME.inp
 $CONTRL SCFTYP=RHF DFTTYP=PBE RUNTYP=HESSIAN COORD=ZMT NZVAR=18 ISPHER=1 $END
 $FORCE METHOD=SEMINUM $END
 $BASIS GBASIS=PCseg-0 $END
 $DATA
FCH2CH2F eclipsed TS
CS

 C
 C      1   1.5738348
 F      2   1.4354089  1   108.6989571
 H      2   1.1081347  1   111.1119623  3   119.1947424  0
 H      2   1.1081347  1   111.1119623  3  -119.1947424  0
 F      1   1.4342516  2   108.5968010  3     0.0000000  0
 H      1   1.1080827  2   111.0914608  6   119.1869591  0
 H      1   1.1080827  2   111.0914608  6  -119.1869591  0
 $END
EOF
$MYRUNGAMESS $THISNAME.inp > $THISNAME.out