Calculation of the nonlinear optical properties of molecules
Article first published online: 7 SEP 2004
Copyright © 1990 John Wiley & Sons, Inc.
Journal of Computational Chemistry
Volume 11, Issue 1, pages 82–87, January/February 1990
How to Cite
Kurtz, H. A., Stewart, J. J. P. and Dieter, K. M. (1990), Calculation of the nonlinear optical properties of molecules. J. Comput. Chem., 11: 82–87. doi: 10.1002/jcc.540110110
- Issue published online: 7 SEP 2004
- Article first published online: 7 SEP 2004
- Manuscript Accepted: 4 AUG 1989
- Manuscript Received: 19 MAY 1989
A finite-field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (μ), polarizability (α), first hyperpolarizability (β), and second hyperpolarizability (γ) are calculated as an extension of the usual MOPAC run. Applications to benzene and substituted benzenes are shown as test cases utilizing both MNDO and AM1 Hamiltonians.