Copyright © 2002–2009 by A. Miyoshi, Univ. Tokyo
GPOP reference manual - gpop4thf
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GPOP reference manual - gpop4thf

Synopsis

gpop4thf basename[.gpo/.tst] [temperature-file]

Description

  The program gpop4thf reads a GPOP-format file, basename.gpo, calculates thermodynamic functions, and output results to a CSV file, basename.csv.   A temperature file name may be specified on the command line to override the default temperatures for calculations.
* Note that gpop4thf calculates thermodynamic functions at pressure of 1 bar (NOT at 1 atm) according to the recent standard state definition.   Thermodynamic function is calculated at 1 atm by Gaussian by default, and the entropy calculated by gpop4thf is larger than that by Gaussian by 0.1094 J K−1 mol−1 = R ln(1.01325) even in the case that all vibrations are treated as harmonic vibrations.
* Note that the vibrational frequencies are scaled when GPOP detects known method for calculation. See Frequency scaling and zero-point energy in gpop1scf reference manual.

Input

  The program expects following two input files in the current directory.
1) A GPOP-format file, basename.gpo.
  Note: basename.gpo should be pre-processed by gpop3tst before using gpop4thf.   Even in the case that no modification is needed, it must be pre-processed with null basename.mod.
2) A temperature file (optional).
Temperature File Format
  The temperature file may contain any combination of the following three types of specifications;
tempRange T_start T_end T_step
tempRecipRange numer start end step
tempGauChebGrd T_min T_max nT
tempList T1 T2 T3 ...
The key 'tempRange' sets an equally spaced temperatures list from T_start to T_end, with step T_step.   The next type with a key 'tempRecipRange' sets a list of temperature equally spaced in the reciprocal of temperature, that is, they are equally spaced in the Arrhenius plot.   Like the convention used for the abscissa of the Arrhenius plots, the reciprocal temperature may be specified in the form of: 1000/T, 10000/T, or etc. by setting the numer (numerator) to 1000, 10000, or etc.   For example,
tempRecipRange 10000 5 40 1
sets a list of temperatures corresponding to 10000/T = 5, 6, 7, ..., 40.   The key starting with 'tempGauChebGrd' sets the list of the temperatures suitable for Chebyshev-polynomial fit of RRKM rate coefficients.   For the projected temperature in [−1, 1] from the temperature range [Tmin, Tmax],
,       (1)
it generates the temperature in the Gauss-Chebyshev grid,
.       (2)
This is useful for tstrate and vtst programs when they are used to generate high-pressure limiting rate coefficients which will be used with the RRKM branching fractions calculated by SSUMES programs.   For the detailed description of the Chebyshev polynomials and Gauss-Chebyshev grid, see the of the manual of SSUMES programs.   The last type starting with 'tempList' sets a list of temperatures simply as they listed after the key.
DEFAULT: Default is equivalent to the following input.
tempRang 300. 1500. 100.

Output

  The results are written to a csv-format file, basename.csv. Here is an example for ethyl radical calculated from sample files, ethyl500.log and ethyl500.mod.