Calculation of the nonlinear optical properties of molecules
- 1 January 1990
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 11 (1), 82-87
- https://doi.org/10.1002/jcc.540110110
Abstract
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.Keywords
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