Chemistry::ESPT::Gfchk - Gaussian formatted checkpoint file object.
use Chemistry::ESPT::Gfchk; my $fchk = Chemistry::ESPT::Gfchk->new();
This module provides methods to quickly access data contained in a Gaussian formatted checkpoint file. Guassian formatted checkpoint files can only be read currently.
All attributes are currently read-only and get populated by reading the assigned ESS file. Attribute values are accessible through the $Gfchk->get() method.
NBASIS x NBASIS coefficient matrix. The coefficients correspond to Alpha or Beta depending upon what spin was passesd to $Gfchk->analyze().
NATOMS x 3 matrix containing the current Cartesian coordinates
Electronic energy for the theroy level employed.
SCF energy. This will be either the Hartree-Fock or the DFT energy. See Gaussian documentation for more information.
Array with length NBASIS, containing the eigenvalues. The eigenvalues correspond to Alpha or Beta depending upon what spin was passesd to $Gfchk->analyze().
String containing the DFT functional utlized in this job.
Array containing the Cartesian gradients.
Lower-triangular matrix containing the Cartesian Hessian.
Number corresponding to the highest occupied molecular orbital. The value corresponds to either Alpha or Beta electrons depending upon what spin was passesd to $Gfchk->analyze().
A rank three tensor containing Cartesian coordinates for each IRC geometry.
Array, with length IRCPOINTS, containing the electronic energy at each IRC geometry.
Cartesian gradients for each IRC geometry stored as a rank two tensor.
Total number of IRC steps.
Array of reaction coordinate values for each IRC step.
Array containing Gaussian keywords used in this job.
Array with length NATOMS, containing the atomic masses.
Total number of redundant internal coordinates.
Number of redundant internal angles.
Number of redundant internal bonds.
NREDINT x 4 matrix containing the redundant internal coordinates. Each coordinate is defined by four integers corresponding to the atom numbers. Bond coordinates have zeros in columns 3 & 4. Bond angle coordinates have a zero in column 4.
Number of redundant internal dihedrals.
Array containing the redundant internal gradient.
Lower-triangular matrix containing the redundant internal Hessian.
Gaussian route line
<S**2> expectation value.
Method parameters denoted in [] are optional.
Creates a new Gfchk object
Analyze the spin results in file called filename. Spin defaults to Alpha.
0.03
Chemistry::ESPT::ESSfile, Chemistry::ESPT::Glib, http://www.gaussian.com
Dr. Jason L. Sonnenberg, <sonnenberg.11@osu.edu>
Copyright 2008 by Dr. Jason L. Sonnenberg
This library is free software; you can redistribute it and/or modify it under the same terms as Perl itself. I would like to hear of any suggestions for improvement.