Method of frequency-dependent hyperpolarizability calculation from large-scale CI matrices

✍ Scribed by Toshihiro Inoue; Suehiro Iwata

• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 311 KB
• Volume: 167
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(90)85470-w

✦ Synopsis

A method is proposed to evaluate the hyperpolarizability directly from the ab initio CI matrices without diagonalizing them.

The method is an extension of that called "the frequency-dependent moment method", which we have developed and applied for frequency-dependent polarizability calculations.