Synopsis
Description
gpop3tst
makes modifications to a GPOP-format file,
basename.gpo
, according to the modification
information file, basename.mod
, before the
thermodynamic and/or rate constant calculations.Input
1) | A GPOP-format file, basename.gpo . |
2) | A modification information file, basename.mod . |
gpop1scf
creates a template modification
file, basename_.mod
. For example, if the sample
Gaussian output, ethyl500.log
, is processes, the created
modification template file, ethyl500_.mod
, looks like;! gElec 2 ! rotSymNbr 1 ! numIsomers 1 ! isTS false ! energyTST # ! setIntRotor idVib nSym moi1 moi2 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 'gElec
key is completely ignored.
nEstates
is the number of electronic states,
followed by nEstates
pairs of
(g energy)
where g
and
energy
are 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
numIsomers
key is ignored. nIsomSts
is the number of isomeric species, followed by nIsomSts
pairs of (n energy)
where n
and
energy
are the number of occurrence and the energy
(in cm–1 unit) of each isomeric species.
flag
must be either of 'true
'
or 'false
'.
idVib
is the index of the vibrational mode which is treated as a hindered
internal rotor. If this index is set to 0 or negative vlue,
gpop3tst
automatically detects the most similar
vibrational mode (note-5).
nSym
is the symmetry number of the internal rotation.
moi1
and moi2
inputs specifies
the intramolecular rotation and the format for these are the same as
that in gpop6irt
program.
comment
is an optional comment field.
gElec
)
rotSymNbr
)
numIsomers
)
isomStates
key is recommended instead of numIsomers
.
isTS
)
true
' if at least one imaginary
vibrational frequency was found. This may not be correct for very loose
transition states for variational calculations.
setIntRotor
)
gpop6mrt
for further discussion
on this problem.
Output
basename.gpo
, is rewritten.
setIntRotor
is treated as a sinusoidally hindered rotor with a potential energy
curve,
nSym
in
setIntRotor
), and θ is angle of rotation.
Its partition
function and thermodynamic functions are calculated by using
Pitzer-Gwin
approximation [1] in the programs
tstrate
and gpop4thf
.
The potentail barrier height, V0,
is estimated from
the harmonic frequency of corresponding vibrational mode, ν,
as,
References
[1] | K. S. Pitzer and W. D. Gwinn, J. Chem. Phys. 10, 428 (1942). |