Program cadcnv

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

Input data records

  1. iuin, iugeom, iuorb
  2. ecenter

Data records from data file

CnvOrbSel,
optional, this record specifies which orbitals to use from CADPAC

  1. iuinn

Definition of the input variables

iuin
Input unit which contains CADPAC output
iugeom
Output unit for molecular geometry information
iuorb
Output unit for basis set and orbital expansion coefficient information
ecenter(3)
Location of the center of the single center expansion
iuinn
if less then 0 then read in full molecular orbital basis set so that the number of orbitals is the same as the number of basis functions. If CnvOrbSel is not present, then iuinn is taken to be zero. If iuinn is greater than or equal to zero, then only the doubly ocupied orbitals are read in.