Chemistry::File::QChemOut - Q-Chem ouput molecule format reader
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);
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.
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.
0.10
Chemistry::Mol, http://www.perlmol.org/.
Ivan Tubert-Brohman <itub@cpan.org>
To install Chemistry::File::QChemOut, copy and paste the appropriate command in to your terminal.
cpanm
cpanm Chemistry::File::QChemOut
CPAN shell
perl -MCPAN -e shell install Chemistry::File::QChemOut
For more information on module installation, please visit the detailed CPAN module installation guide.