NAME

Chemistry::File::QChemOut - Q-Chem ouput molecule format reader

SYNOPSIS

    use Chemistry::File::QChemOut;

    # read an QChemOut file
    my $mol = Chemistry::Mol->read("myfile.out", format => 'qchemout');

    # read all the intermediate structures (e.g., optimization steps)
    my $mol = Chemistry::Mol->read("myfile.out", 
        format => 'chemout', all => 1);

DESCRIPTION

This module reads Q-Chem output files. It automatically registers the 'qchemout' format with Chemistry::Mol, so that Q-Chem outuput files may be identified and read using Chemistry::Mol->read().

The current version of this reader simply extracts the cartesian coordinates and symbols from the Q-Chem outuput file. All other information is ignored.

INPUT OPTIONS

  • all
  • If true, read all the intermediate structures, as in a structure optimization. This causes $mol->read to return an array instead of a single molecule. Default: false.

VERSION

0.10

SEE ALSO

Chemistry::Mol, http://www.perlmol.org/.

AUTHOR

Ivan Tubert-Brohman <itub@cpan.org>