Copyright © 2002–2007 by A. Miyoshi, Univ. Tokyo
GPOP reference manual - gpop1scf
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GPOP reference manual - gpop1scf

Synopsis

gpop1scf basename[.ext] [-csv/-all]

Description

  gpop1scf serves as a pre-processor to other programs in GPOP. It reads a Gaussian output file containing a frequency job, extracts essential results needed for thermodynamic and rate constants calculations, and stores them in a GPOP-format file. A name of a Gaussian output file should be specified as the first command-line argument. If the name does not contain any '.' (dot), a default extension, '.log', is assumed. An optional second argument, '-csv', or '-all', controls the additional outputs.

Input

  The input file should contain the output of at least one frequency calculation job. Although the program has been used and tested for Gaussian 94, 98, and 03 jobs, but has not been tested for all possible options. It is recommended to check the basename.gpo output file for first use, even if the program seems to terminate normally.

Output

Default output
  By default, the program creates two new files named as basename.gpo and basename_.mod. basename.gpo is a file containing the essentail results of quantum chemical calculations needed for other programs in GPOP. At it being a text file in human readable style, users may view or edit it by text editors if necessary. basename_.mod is a sample template file for gpop3tst.
CSV output
  CSV-format output, basename.csv, will be also created when either -csv or -all option is specified. It containes essentially the same information as basename.gpo, but in comma-delimited format, which is useful for some manual post precessing with softwares like MS-Excel.
Other output
  With -all option, other four files will be generated. These files are in the format of softwares preceding GPOP, and this option is preserved for compatibility and diagnostic purposes.

Calculation details

Frequency scaling and zero-point energy
  If the mothod for quantum chemical calculation and the basis set used match with those registered inside of gpop1scf, it automatically sets three types of prefered frequency scaling factors. The first is the preferred scaling factor for (1 ↔ 0) vibrational transition ( f VIB), the second is the preferred scaling factor for zero-point energy ( f ZPE), and the third is the scaling factor for zero-point energy defined in the procedures of Gaussian Theories, or Complete Basis Set Methods ( f GT). If the mothod or the basis set is unknown, all three scaling factors are set to unity (= 1.0).   In basename.gpo, the program prints three types of zero-point enrgies, (1) unscaled, (2) scaled by preferred factor for ZPE, and (3) scaled as in the Gaussian Theories (or CBS methods), both in the wavenumber (cm-1) unit and atomic unit (hatreee).
  Currently, following four types of SCF calculaions are recognized by gpop1scf, and automatic scaling is done in thermodynamic function calculations (gpop4thf) and TST calculations (tstrate).
Table 1. Method recognized by GPOP
method f VIB f ZPE f GT
HF/6-31G(D) 0.8929 0.9135 1 / 1.12
(~0.8929)
B3LYP/6-31G(D) 0.9613 0.9804 0.96
B3LYP/6-311G(D,P) 0.97 0.99 0.99
B3LYP/6-311G(D,P)
[CBSB7 = 6-311G(D,P)]
0.97 0.99 0.99