INF_TO_DB is a program that can be used to convert a .info file created in VCTRANS and convert it into a direct dynamics database. If available in the .info file then a db files of geometries, energies, gradients, hessian and derivative couplings will be generated

The INF_TO_DB program is command line driven and requires the specification of several files and directories.

To run the program type
inf_to_db arg1 arg2 ...
where arg1 arg2 ... are the arguments.

Arguments

Arguments
Argument Description
-f A A is the info filename, must be included
-dd A A is the database directory, must exist
-orb A A is the file name containing the list of orbs. This includes those loaded as files not datasets should also provide: QC program to allow reading Nbasis so memory can be allocated
-qc A A the QC program, acceptable names are: Gaussian, Molpro & Molcas. Must be included if loading MOs
-nb N N is number of orbitals in the basis set of QC calculation