Synopsis
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
basename.gpo
output file for first use, even if the program seems to terminate
normally.
Output
basename.gpo
and basename.mod
.
(If a file named basename.mod
already resides in the
current directory, basename_.mod
is created.)
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
(or
basename_.mod
) is a sample template file for
gpop3tst
.
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.
-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
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).
gpop1scf
, and automatic scaling is done
in thermodynamic function calculations (gpop4thf
) and
TST calculations (tstrate
).
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) |
0.97 | 0.99 | 0.99 |