Followings are examples of using GPOP with sample input files, for the calculation of thermodynamic functions and equilibrium constants.
Pre-processing
gpop1scf
for
ethyl500.log
and etlnl500.log
as;
Preparation of GPOP format files
ethyl500.mod
, etlnl500.mod
, and
hatom50.mod
reside in the current directory.
ethyl500.gpo
and
etlnl500.gpo
as;
.mod
files, by comparing it with the template prepared by the
gpop1scf
, *_.mod
.
The reason why this step is separted from the pre-processing is
that there is nearly always something to be changed in the
.mod
file.
.mod
, manually.
The pre-processor cannot read out the Gaussian output for atomic species
since it does not contain useful infomation such as the structure of the
molecule or the vibrational frequency.
ethyl500.gpo
,
etln500.gpo
, and hatom50.gpo
,
are now ready for thermodynamic calculations.
Calculating thermodynamic functions for a single species
ethyl500.csv
, which contains the
thermodynamic calculation results, should be created if the calculations
were done successfully.
Calculating equilibrium constants for a reaction
ethylCHdissoc.rxn
,
must be in the current directory.
tstrate
program as;
ethylCHdissoc.csv
.