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

iuin
Input unit which contains GAUSSIAN94 output
iugeom
Output unit for molecular geometry information
iuorb
ABS(iuorb) is the output unit for basis set and orbital expansion coefficient information
ecenter(3)
Location of the center of the single center expansion
nmos(i)
start of a sequence of orbitals to use
nmoe(i)
the corresponding end of a sequence.
nmor
the number of orbital sequences to use

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