The INF_TO_DB program is command line driven and requires the specification of several files and directories.
To run the program typewhere arg1 arg2 ... are the arguments.
inf_to_db arg1 arg2 ...
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 |