An improved parameterization procedure for NDDO-descendant semi-empirical methods
An improved parameterization procedure for NDDO-descendant semi-empirical methods
MNDO-based semi-empirical methods in quantum chemistry have found widespread application in the modelling of large and complex systems. A method for the analytic evaluation of first and second derivatives of molecular properties against semi-empirical parameters in MNDO-based NDDO-descendant models is presented, and the resultant parameter Hessian is compared against the …