Author:
Ong Adrian Wee Wen,Cao Steve Yueran,Kwek Leong Chuan
Abstract
Abstract
Concept
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 approximant currently used in parameterization for the PMx models.
Methods
As a proof of concept, the exact parameter Hessian is employed in a limited reparameterization of MNDO for the elements C, H, N, O and F using 1206 molecules for reference data (heats of formation, ionization energies, dipole moments and reference geometries). The correctness of our MNDO implementation was verified by comparing the calculated molecular properties with the MOPAC program.
Publisher
Springer Science and Business Media LLC
Subject
Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis