Class QchemReader

All Implemented Interfaces:
GenericLineReader

public class QchemReader extends MOReader
A reader for Q-Chem 2.1 and 3.2 Q-Chem is a quantum chemistry program developed by Q-Chem, Inc. (http://www.q-chem.com/)

Molecular coordinates, normal coordinates of vibrations and MOs are read.

In order to get the output required for MO reading make sure that the $rem block has

print_general_basis TRUE
print_orbitals TRUE

This reader was developed from only a few output files, and therefore, is not guaranteed to properly read all Q-chem output. If you have problems, please contact the author of this code, not the developers of Q-chem.

This is a hacked version of Miguel's GaussianReader

Version:
1.1, 1.0
Author:
Rene P.F Kanters (rkanters@richmond.edu), Steven E. Wheeler (swheele2@ccqc.uga.edu)