Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models

Abstract The accuracy of a novel approach for evaluating induction energies is probed. Fully distributed polarizability models obtained within the theory of atoms in molecules (AIM) of Bader are used to generate large grids of induction energies much more rapidly than with a finite perturbation approach. Next, compact models of distributed polarizabilities are fitted to reproduce the target induction energies. Test calculations show that this method, based on one second-order Moller–Plesset (MP2) calculation and the subsequent determination of fully distributed polarizabilities, is able to provide compact, yet optimal distributed polarizability models.

[1]  T. Straatsma,et al.  THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS , 1987 .

[2]  Anders Wallqvist,et al.  A molecular dynamics study of polarizable water , 1989 .

[3]  Wilfred F. van Gunsteren,et al.  Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications , 1989 .

[4]  Ronald M. Levy,et al.  Evaluating polarizable potentials on distributed memory parallel computers: Program development and applications , 1995, J. Comput. Chem..

[5]  C. Chipot,et al.  Effect of Polarizability on the Potential of Mean Force of Two Cations. The Guanidinium−Guanidinium Ion Pair in Water , 1997 .

[6]  F. Javier Luque,et al.  Fast evaluation of induction energies: a second-order perturbation theory approach , 2000 .

[7]  J. Applequist,et al.  An atom dipole interaction model for molecular optical properties , 1977 .

[8]  N. Kosugi,et al.  Polarized one-electron potentials fitted by multicenter polarizabilities and hyperpolarizabilities. Ab initio SCF-CI calculation of water , 1993 .

[9]  K. Al-ani.  Photochemistry of fluoro(trifluoromethyl)benzenes. II. Fluorescence spectra and quenching of singlet state emission in 1‐fluoro‐2‐, 1‐fluoro‐3‐, and 1‐fluoro‐4‐(trifluoromethyl)benzenes in the gas phase , 1973 .

[10]  M. Spackman.  Accurate prediction of static dipole polarizabilities with moderately sized basis sets , 1989 .

[11]  C. Chipot,et al.  Distributed polarizabilities derived from induction energies: A finite perturbation approach , 2000 .

[12]  Frank H. Stillinger,et al.  Polarization model for water and its ionic dissociation products , 1978 .

[13]  F. Javier Luque,et al.  Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations , 1998 .

[14]  D. Beck.  Coupled Hartree–Fock dipole polarizabilities of the smaller n‐alkanes CnH2n+2(n≤7) , 1990 .

[15]  Clifford E. Dykstra,et al.  Multipole polarizabilities and hyperpolarizabilities of AHn and A2Hn molecules from derivative Hartree-Fock theory , 1987 .

[16]  C. Hättig,et al.  Correlated frequency-dependent polarizabilities and dispersion coefficients in the time-dependent second-order Møller-Plesset approximation , 1995 .

[17]  A. Stone,et al.  Localization methods for distributed polarizabilities , 1994 .

[18]  F. Stillinger,et al.  Application of the polarization model to the study of phosphoric acid media , 1982 .

[19]  Michiel Sprik,et al.  A polarizable model for water using distributed charge sites , 1988 .

[20]  R. Fèvre,et al.  Molecular Refractivity and Polarizability , 1965 .

[21]  Distributed polarizabilities using the topological theory of atoms in molecules , 1994 .

[22]  Christophe Voisin,et al.  Computation of accurate electronic molecular polarizabilities , 1992 .

[23]  R. Bader.  Atoms in molecules : a quantum theory , 1990 .