Dr. Jason L. Sonnenberg > Chemistry-ESPT > Chemistry::ESPT::Glog

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Module Version: 0.08   Source  

NAME ^

Chemistry::ESPT::Glog - Gaussian log file object.

SYNOPSIS ^

   use Chemistry::ESPT::Glog;

   my $log = Chemistry::ESPT::Glog->new();

DESCRIPTION ^

This module provides methods to quickly access data contained in a Gaussian log file. Guassian log files can only be read currently.

ATTRIBUTES ^

All attributes are currently read-only and get populated by reading the assigned ESS file. Attribute values are accessible through the $Glog->get() method.

BASISLABELS

Rank two tensor containing the labels for each basis function.

C

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().

COMPILE

Architecture for which the employed version of Gaussian was compiled.

COMPILEDATE

Date when the employed version of Gaussian was compiled.

EELEC

Electronic energy for the theory level employed.

ESCF

Array of SCF energies. This will be either the Hartree-Fock or the DFT energy.

EIGEN

A rank two tensor containing the eigenvalues. The eigenvalues correspond to Alpha or Beta depending upon what spin was passesd to $Glog->analyze().

ETHERM

Thermal corrections to energy.

EZPE

Current zero-point energy.

FUNCTIONAL

String containing the DFT functional utlized in this job.

GSOLV

Current Delta G of solvation.

GTHERM

Thermal corrections to G.

HOMO

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().

HTHERM

Thermal corrections to H.

KEYWORDS

Array containing Gaussian keywords used in this job.

LINK0

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:

0

%nproc or %nprocshared

1

%mem

2

%chk

3

%subst

4

%nproclinda or %lindaworkers

5

%save - stored as 1 if present, 0 otherwise

6

%nosave - stored as 1 if present, 0 otherwise

7

%kjob

8

%rwf

9

%int

10

%d2e

MOSYMM

A rank two tensor containing the symmmetry labels for each molecular orbital.

NCARTESIAN

Current number of Cartesian basis functions.

NPRIMITIVE

Current number of primitive Guassians in the basis set.

OCC

Rank two tensor containing the molecular orbital occupations.

OPTIMIZED

Flag indicating successful optimization (1). Defaults to 0.

PG

Array of molecular point group values.

REVISION

Gaussian revision label.

ROUTE

Gaussian route line

RUNTIME

Date when the calculation was run.

SADDLEPOINT

Current Saddle-point order. Ground states are order 0 and transition states are order 1.

SSQUARED

Array of <S**2> expectation values.

VERSION

Gaussian version.

METHODS ^

Method parameters denoted in [] are optional.

$log->new()

Creates a new Glog object

$log->analyze(filename [spin])

Analyze the spin results in file called filename. Spin defaults to Alpha.

VERSION ^

0.07

SEE ALSO ^

Chemistry::ESPT::ESSfile, Chemistry::ESPT::Glib, http://www.gaussian.com

AUTHOR ^

Dr. Jason L. Sonnenberg, <sonnenberg.11@osu.edu>

COPYRIGHT AND LICENSE ^

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.

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