Extensions to Hyperpolarizability Calculations.
Abstract
Several enchancements were made to our program for calculating the nonlinear optical properties (hyperpolarizabilities) of molecules based on the Time-Dependent Hartree-Fock procedure. The major extension was the inclusion of solvent effects with the use of a self-consistent reaction field approach. This method has been tested on a few small molecules and further testing is underway. Other improvements were made that primarily related to ease of use and efficiency of the program.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 17, 1996
- Accession Number
- ADA319663
Entities
People
- Henry A. Kurtz
Organizations
- University of Memphis