Newzmat can also generate Gaussian 03 checkpoint files from other data files, and (more importantly) generate the data files from checkpoint files. This capability can be used to extract data for display with a visualization package. Newzmat can retrieve intermediate structures from a checkpoint file from (or during) a geometry optimization. Guassian formatted checkpoint files can only be read currently. Gaussian Tip: Finding out What’s in a Checkpoint File Ever wonder what’s in some of the numerous checkpoint files you have accumulated or which checkpoint file of several is the one you want? The chkchk utility will show you information about the job that created a checkpoint file. Just open the output file in GaussView, go to Gaussian calculation set up, link 0, in the check point file section, save check point file. Then, save as an input file and run in Gaussian. You are reading in a molecular-orbital guess from the checkpoint file, but the projection from the old to the new basis set has failed. This can happen if certain pseudopotential basis sets (CEP-121G.) are used with polarization functions where no polarization functions actually exist.
The first part of the Gaussian output file states in considerable detail the contents of the license agreement. This should be taken seriously. Gaussian 03 is no public domain software!!
Entering Gaussian System, Link 0=/scr1/g03/g03 Initial command: /scr1/g03/l1.exe /scr1/zipse/Gau-26301.inp -scrdir=/scr1/zipse/ Entering Link 1 = /scr1/g03/l1.exe PID= 26302. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above.
Cite this work as: Gaussian 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003.
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.
C
NBASIS x NBASIS coefficient matrix. The coefficients correspond to Alpha or Beta depending upon what spin was passesd to $Gfchk->analyze().
CARTCOORD
NATOMS x 3 matrix containing the current Cartesian coordinates Trek oclv carbon 120.
EELEC
Electronic energy for the theroy level employed.
ESCF
SCF energy. This will be either the Hartree-Fock or the DFT energy. See Gaussian documentation for more information.
EIGEN
Array with length NBASIS, containing the eigenvalues. The eigenvalues correspond to Alpha or Beta depending upon what spin was passesd to $Gfchk->analyze().
Read Checkpoint File Gaussian Software
FUNCTIONAL
String containing the DFT functional utlized in this job.
GRADIENT
Array containing the Cartesian gradients.
HESSIAN
Lower-triangular matrix containing the Cartesian Hessian.
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 $Gfchk->analyze().
IRCCOORD
A rank three tensor containing Cartesian coordinates for each IRC geometry.
IRCENERGY
Array, with length IRCPOINTS, containing the electronic energy at each IRC geometry.
IRCGRADIENT
Cartesian gradients for each IRC geometry stored as a rank two tensor.
IRCPOINTS
Total number of IRC steps.
IRCSTEP
Array of reaction coordinate values for each IRC step.
KEYWORDS
Array containing Gaussian keywords used in this job.
MASS
Array with length NATOMS, containing the atomic masses.
NREDINT
Total number of redundant internal coordinates.
REDINTANGLE
Number of redundant internal angles.
REDINTBOND
Number of redundant internal bonds.
REDINTCOORD
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.
REDINTDIHEDRAL
Number of redundant internal dihedrals.
REDINTGRADIENT
Array containing the redundant internal gradient.
REDINTHESSIAN
Lower-triangular matrix containing the redundant internal Hessian.
ROUTE
Gaussian route line
SSQUARED
<S**2> expectation value.
Method parameters denoted in [] are optional.
$fchk->new()
Creates a new Gfchk object
$fchk->analyze(filename [spin])
Read Checkpoint File Gaussian Tool
Analyze the spin results in file called filename. Spin defaults to Alpha.
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.
Read Checkpoint File Gaussian Software
To install Chemistry::ESPT::Gfchk, copy and paste the appropriate command in to your terminal.
For more information on module installation, please visit the detailed CPAN module installation guide.