gpop3tstmakes modifications to a GPOP-format file,
basename.gpo, according to the modification information file,
basename.mod, before the thermodynamic and/or rate constant calculations.
|1)||A GPOP-format file, |
|2)||A modification information file, |
gpop1scfcreates a template modification file,
basename_.mod). For example, if the sample Gaussian output,
ethyl500.log, is processes, the newly created modification template file,
ethyl500_.mod), looks like;
! gElec 2 ! rotSymNbr 1 ! numIsomers 1 ! isTS false ! energyTST # ! setIntRotor idVib nSym moi1 moi2 V0 comment
!' to the end of the line are comments. The template file include typical keys and value as comments.
gElec(degeneracy of the elctronic state),
rotSymNbr(rotational symmetry number),
numIsomers(number of isomers), and
isTS(flag indicates transition state) are the default that are already set in the GPOP-format file. Thus, if these values are correct, leave them commented out, but if any value is wrong, remove '
gEleckey is completely ignored.
nEstatesis the number of electronic states, followed by
energyare the degeneracy and the energy (in cm–1 unit) of each state. Below is an example for the OH radical with 2Π3/2 and 2Π1/2 spin-orbit states;
eStates 2 2 0. 2 139.21
numIsomerskey is ignored.
nIsomStsis the number of isomeric species, followed by
energyare the number of occurrence and the energy (in cm–1 unit) of each isomeric species.
flagmust be either of '
true' or '
factor, for the scaling of vibrational frequencies in the zero-point energy calculation. This affects the results when used with
idVibis the index of the vibrational mode which is treated as a hindered internal rotor. If this index is set to 0 or negative value,
gpop3tstautomatically detects the most similar vibrational mode (note-6).
nSymis the symmetry number of the internal rotation.
moi2inputs specifies the intramolecular rotation and the format for these are the same as that in
V0is the height of the hindrance potential. if a positive
V0input is found, the value is used for calculation. If
V0is zero, it is treated as a free rotor. If
V0is negative, V0 is calculated from the eq. (2) below.
commentis an optional comment field. The vibrational frequency is scaled by
scaleFactZPEfor the quantum mechanical correction and for the estimation of V0, in order to keep the consistency of zero-point energy.
isomStateskey is recommended instead of
true' if at least one imaginary vibrational frequency was found. This may not be correct for very loose transition states for variational calculations.
gpop6mrtfor further discussion on this problem.
basename.gpo, is rewritten. With "
-ath" option in the command line, a template file for the auxiliary thermodynamic input,
basename.ath, is also created. (See the manual for gpop4thf for details.)
setIntRotoris treated as a sinusoidally hindered rotor with a potential energy curve,
setIntRotor), and θ is angle of rotation. Its partition function and thermodynamic functions are calculated by using Pitzer-Gwin approximation  in the programs
gpop4thf. The potential barrier height, V0, is estimated from the harmonic frequency of corresponding vibrational mode, ν, as,
|||K. S. Pitzer and W. D. Gwinn, J. Chem. Phys. 10, 428 (1942).|