$contrl scftyp=rhf RUNTYP=energy coord=unique MULT=1 icharg=0 $end
$system memory=8000000 $end
$SYSTEM TIMLIM=600 MEMORY=200000 $END
$BASIS EXTFIL=.T. GBASIS=full $END
$Data
H4 Linear RHF/aug-ccpvtz
C1
H 1 0.00 0.0 0.00
H 1 0.00 0.0 2.88
H 1 0.00 0.0 5.76
H 1 0.00 0.0 8.64
$END
####
#/usr/bin/perl
use strict;
my $head1="$contrl scftyp=rhf RUNTYP=energy coord=unique MULT=1 icharg=0 $end
$system memory=8000000 $end
$SYSTEM TIMLIM=600 MEMORY=200000 $END
$BASIS EXTFIL=.T. GBASIS=full $END
$DATA
H4 Linear RHF/aug-ccpvtz
C1
H 1 0.00 0.00 0.00";
my $head2="H 1 0.00 0.00 ";
my $head3="H 1 0.00 0.00 ";
my $head4="H 1 0.00 0.00 ";
my $foot="$END";
for(my $R=0.05;$R<=10.50;$R=$R+0.05){
my $filename=sprintf("H4_Linear_RHF_%05.2f",$R);
print "Writing bond length $R to file $filename\n";
open(F,">$filename.inp");
my $Rstring=sprintf("%.2f",$R);
my $R1string=sprintf("%.2f",$R*2);
my $R2string=sprintf("%.2f",$R*3);
my $s= "$head1\n $head2 $Rstring\n $head3 $R1string\n $head4 $R2string\n$foot";
print F "$s";
close (F);
}
####
Global symbol "$contrl" requires explicit package name at write_H4_RHF_aug-cc-pvtz.prl line 4.
Global symbol "$end" requires explicit package name at write_H4_RHF_aug-cc-pvtz.prl line 4.
Global symbol "$system" requires explicit package name at write_H4_RHF_aug-cc-pvtz.prl line 4.
Global symbol "$end" requires explicit package name at write_H4_RHF_aug-cc-pvtz.prl line 4.
Global symbol "$SYSTEM" requires explicit package name at write_H4_RHF_aug-cc-pvtz.prl line 4.
Global symbol "$END" requires explicit package name at write_H4_RHF_aug-cc-pvtz.prl line 4.
Global symbol "$BASIS" requires explicit package name at write_H4_RHF_aug-cc-pvtz.prl line 4.
Global symbol "$END" requires explicit package name at write_H4_RHF_aug-cc-pvtz.prl line 4.
Global symbol "$DATA" requires explicit package name at write_H4_RHF_aug-cc-pvtz.prl line 4.
Global symbol "$END" requires explicit package name at write_H4_RHF_aug-cc-pvtz.prl line 15.
Execution of write_H4_RHF_aug-cc-pvtz.prl aborted due to compilation errors.