Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

Alston J Misquitta; Anthony J Stone; Sarah L Price

doi:10.1021/ct700105f

Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

J Chem Theory Comput. 2008 Jan;4(1):19-32. doi: 10.1021/ct700105f.

Authors

Alston J Misquitta¹, Anthony J Stone¹, Sarah L Price¹

Affiliation

¹ University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, U.K., and University College London, 20 Gordon Street, London WC1H 0AJ, U.K.

PMID: 26619976
DOI: 10.1021/ct700105f

Abstract

In part 1 of this two-part investigation we set out the theoretical basis for constructing accurate models of the induction energy of clusters of moderately sized organic molecules. In this paper we use these techniques to develop a variety of accurate distributed polarizability models for a set of representative molecules that include formamide, N-methyl propanamide, benzene, and 3-azabicyclo[3.3.1]nonane-2,4-dione. We have also explored damping, penetration, and basis set effects. In particular, we have provided a way to treat the damping of the induction expansion. Different approximations to the induction energy are evaluated against accurate SAPT(DFT) energies, and we demonstrate the accuracy of our induction models on the formamide-water dimer.