g3eng2

#! /usr/bin/perl 

# USAGE g3eng2 $list [$temp] [$cutoff] # $list contain lines of $mol
$list = $ARGV[0];

open listcsv, ">$list.G3.csv", or die $!;

if (!$ARGV[1]){
    print listcsv "No temperature is specified, 298.15 K is used.\n";
    print "No temperature is specified, 298.15 K is used.\n";
    $temp=298.15;
}
else{
    $temp = $ARGV[1];
    print listcsv "Using $temp K as reaction temperature.\n";
    print "Using $temp K as reaction temperature.\n";
}
if (!$ARGV[2]){
    print listcsv "No QHO cutoff is specified, 30 cm-1 is used.\n\n";
    print "No QHO cutoff is specified, 30 cm-1 is used.\n\n";
    $cutoff=30;
}
else{
    $cutoff = $ARGV[2];
    print listcsv "Using $cutoff cm-1 as QHO cutoff.\n\n";
    print "Using $cutoff cm-1 as QHO cutoff.\n\n";
}
    chomp($temp);

print listcsv "===========================================================================================\n";
print "===========================================================================================\n";

print listcsv "mol,entropy(J/mol K),tc,zpve,hlc,so,b3lyp,romp2,mp2s,mp2l,urccsdt,T1m,uccsdt,T1g,UvsUR,rohf(gaussian),rhf(molpro),hf-diff,TS,Eraw,Eoniom,Honiom,Goniom\n";
print "mol,entropy(J/mol K),tc,zpve,hlc,so,b3lyp,romp2,mp2s,mp2l,urccsdt,T1m,uccsdt,T1g,UvsUR,rohf(gaussian),rhf(molpro),hf-diff,TS,Eraw,Eoniom,Honiom,Goniom\n";

open list, "$list", or die $!;
while ($mollist = <list>){
    foreach  $mol ($mollist){
        chomp($mol);
        `g3engmol2 $mol $temp $cutoff`;
        open molG3, "$mol.G3" or die $!;
        while($line = <molG3>){
            print $line;
            print listcsv $line;
        }
        close molG3;
    }
}
close list;

__END__