Program g94cnv

This program converts the GAUSSIAN94 basis sets and orbitals to the format used in the EPolyScat programs

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 GAUSSIAN94 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.