Program MoldenCnv

This program converts the MOLDEN basis set and orbital information to the format used in the EPolyScat programs. The data in the MOLDEN format is obtained as an output from the MOLPRO Quantum Chemistry program.

Note that on some occasions, the MOLDEN format can have unreadable expansion coefficients for some of the higher virtual molecular orbitals. This occurs when an expansion coefficient overflows the fixed format used to write out the coefficient. In that case, you must edit the MOLDEN file to remove the unreadable orbitals.

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)

ranges of orbitals, otherwise just use the one range

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 orbitals with non-zero occupation found on unit iuin are used.