Synopsis
Description
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.
When an auxiliary input file, basename.ath
,
presents in the current directory, the program also generates a list
file named basename.lst
, which can be directly used
as an input to THERMFIT
program to prepare 7-coefficients
NASA format thermodynamic data.
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.
gpop1scf
reference manual.
Input
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). | |
3) | An auxiliary thermodynamic
input file named basename.ath (optional). |
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 1sets 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],
'tempList'
sets a list of temperatures simply as they
listed after the key.
tempRang 300. 1500. 100.
speciesName name DH298_kJ ΔH298 DH298_RT ΔH298/RT numIntRotors nIntRotThe key
'speciesName'
sets the name of the chemical species
used in the NASA 7-coefficients thermodynamic data.
The keys 'DH298_kJ'
and 'DH298_RT'
can be used
to give the standard enthalpy of formation at 298.15 K in the unit of
kJ/mol (DH298_kJ
) or by a dimensionless value of
ΔfH298° / RT
(DH298_RT
).
The last key 'numIntRotors'
sets the number of internal
rotors used in the HOE extrapolation in the THERMFIT
program.
Usually, this number is the number of rotatable (single) bonds
connecting the molecular moieties.
speciesName
when this key is missing. Zero (0) is used for
numIntRotors
if this key is omitted.
There is NO default to ΔfH298°
and the input is mandatory.
Output
basename.csv
. Here is an example for
ethyl radical calculated from sample files, ethyl500.log
and ethyl500.mod
.
UNITS:KJ Thermodata generated by gpop SPECIES Hf S Cp 300 400 500 600 800 1000 1500 DATE ELEMENTS C2H5 120.90 248.12 51.77 62.56 72.74 81.72 96.54 108.12 126.86 gpop C 2 H 5 0 0 G 1