An Improved Parameterization Procedure for NDDO-Descendant Semiempirical Methods
An Improved Parameterization Procedure for NDDO-Descendant Semiempirical Methods
Abstract MNDO-based semiempirical 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 semiempirical parameters in MNDO-based NDDO-descendant models is presented, and the resultant parameter Hessian is compared against …