The thus calculated diabatic dipole matrix and corresponding nuclear coordinates are written to a database that can then be used in a subsequent fitting procedure using the LMFIT program. For an input file named file.inp, the resulting database file will be named file.dat.
Additionally, the diabatic polarisability tensor can be calculated numerically at each geometry considered if the required output of dipole calculations performed with an applied electric field is also provided.
To run the program typeor
lmtrans input
where input (or input.inp) denotes the input file. The input format uses, like all the Quantics package input files, keywords that are for the most part free format and case insensitive. See Quantics input file structure
lmtrans input.inp
for further information on the general use of keywords, noting that there are no sections in the VCHAM input files. The input file ends with the keyword end-input
The LMTRANS program requires the specification of a path to a .vcham file created using the VCHFIT program. Additionally, the normal modes used to construct the model VCHAM potential must be given via the specification of the path to a frequency calculation output file containing them.
Input Keywords | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Keyword | Description | ||||||||||
vcham_file=S | The model potential used to calculate the adiabatic-to-diabatic transformation is given in the .vcham file S | ||||||||||
nmodes=N | N is the number of normal modes | ||||||||||
nstates=N | N is the number of states | ||||||||||
datadir = S | Files are contained in the directory S. Default is "." | ||||||||||
file=S | The names quantum chemistry output files are given the file S | ||||||||||
Defining the input data to be read from a MOLPRO output file. | |||||||||||
abinitiotype = S |
Define the ab initio method used in the calculations to be
read
|
The specification of the quantum chemistry output files is achieved using the syntax
filename1
filename2
.
.
.
end-files
where each file contains the adiabatic dipole matrix calculated at a geometry of interest.
Additionally, the polarisability tensor can be calculated numerically. To do so, the following syntax must be used:
.
.
.
filename polar = pfile1 pfile2 pfile3 pfile4 pfile5 pfile6
.
.
.
end-files
Here, the files pfile1
,..., pfile6
each
contain contain the dipole matrix calculated at the same geometry as for the
file filename
but with an electric field applied in one of the
x-, y-, or z-directions in either the positive or negative direction. The
order of the specification of these files is arbitraty. The strength of the
applied field in each of these six files must, of course, be the same.