Chemistry::ESPT::Glog - Gaussian log file object.
use Chemistry::ESPT::Glog; my $log = Chemistry::ESPT::Glog->new();
This module provides methods to quickly access data contained in a Gaussian log file. Guassian log 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 $Glog->get() method.
Rank two tensor containing the labels for each basis function.
A rank three tensor containing the NBASIS x NBASIS coefficient matrices. The coefficients correspond to Alpha or Beta depending upon what spin was passesd to $Glog->analyze().
Architecture for which the employed version of Gaussian was compiled.
Date when the employed version of Gaussian was compiled.
Electronic energy for the theory level employed.
Array of SCF energies. This will be either the Hartree-Fock or the DFT energy.
A rank two tensor containing the eigenvalues. The eigenvalues correspond to Alpha or Beta depending upon what spin was passesd to $Glog->analyze().
Thermal corrections to energy.
Current zero-point energy.
String containing the DFT functional utlized in this job.
Current Delta G of solvation.
Thermal corrections to G.
Number corresponding to the highest occupied molecular orbital. The value corresponds to either Alpha or Beta electrons depending upon what spin was passesd to $Glog->analyze().
Thermal corrections to H.
Array containing Gaussian keywords used in this job.
Array containing the Gaussian Link0 commands. Only the value passed to the Link0 command is stored. This data will be accessible via a Link0 method in future releases. The contents of the array positions are as follows:
A rank two tensor containing the symmmetry labels for each molecular orbital.
Current number of Cartesian basis functions.
Current number of primitive Guassians in the basis set.
Rank two tensor containing the molecular orbital occupations.
Flag indicating successful optimization (1). Defaults to 0.
Array of molecular point group values.
Gaussian revision label.
Gaussian route line
Date when the calculation was run.
Current Saddle-point order. Ground states are order 0 and transition states are order 1.
Array of <S**2> expectation values.
Gaussian version.
Method parameters denoted in [] are optional.
Creates a new Glog object
Analyze the spin results in file called filename. Spin defaults to Alpha.
0.07
Chemistry::ESPT::ESSfile, Chemistry::ESPT::Glib, http://www.gaussian.com
Dr. Jason L. Sonnenberg, <sonnenberg.11@osu.edu>
Copyright 2008 Dr. by 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.