Gradients and Non-Adiabatic Derivative Coupling Terms for Spin-Orbit Wavefunctions

By Lachlan T Belcher

Book Overview

Analytic gradients of electronic eigenvalues require one calculation per nuclear geometry, compared to 3n calculations for finite difference methods, where n is the number of nuclei. Analytic... This description may be from another edition of this product.

• Format: Paperback
• Language: English
• ISBN: 1288315716
• ISBN13: 9781288315710
• Release Date: November 2012
• Publisher: Biblioscholar
• Length: 230 Pages
• Weight: 0.92 lbs.
• Dimensions: 0.5" x 7.4" x 9.7"