Geometry optimization within a modified extended HÜckel formalism : modifications to the ased program

Abstract The ASED program by Anderson and coworkers was modified to include a full geometry optimizer. It was discovered that, even with this modification, the ASED program could not be used to perform geometry optimizations on organic molecules without further modification. These modifications included changing the Wolfsberg-Helmholz equation used in the ASED program back to the original equation found in the FORTICON8 program as well as changing the Slater orbital exponents. A general parameter set for C, H, O and N has been developed, which has been used to perform geometry optimizations on selected organic molecules. The calculated geometries compared reasonably with the experimental values and with previously published AM1 geometries.