Program g98cnv

This program converts the GAUSSIAN98 basis sets and orbitals to the format used in the EPolyScat programs. The current version can handle through g functions.

Input data records

  1. iuin, iugeom, iuorb
  2. ecenter
  3. If iuorb less than 0 assume nmor = 1 and read:
    nmos(1), nmoe(1)
    or if the first integer in the record is less than zero read:
    -nmor, (nmos(i), nmoe(i), i = 1, nmor)

Definition of the input variables

Input unit which contains GAUSSIAN98 output
Output unit for molecular geometry information
ABS(iuorb) is the output unit for basis set and orbital expansion coefficient information
Location of the center of the single center expansion
start of a sequence of orbitals to use
the corresponding end of a sequence.
the number of orbital sequences to use

If iuorb > 0 then all of the occupied alpha electron orbitals from iuin are used.

If the route card contains the keyword 'PUNCH', then g98cnv assumes that the PUNCH version of the orbitals has been catenated to the end of the GAUSSIAN98 output file and it reads the orbital coefficients using the PUNCH form.