Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability

Oliver Quinet, Bernard Kirtman, Benoît Champagne

Research output: Contribution to journalArticle

Abstract

A methodology to obtain analytical second derivatives of the dynamic first hyperpolarizability with respect to vibrational coordinates was developed. Such expressions were derived using the same manipulations as were involved in the 2n+1 rule and a version of the interchange relations. Thus, this scheme requires only first derivatives of the wave function with respect to vibrational coordinates and the 2n+1 rule will be satisfied except for the presence of third derivatives of the wave function with respect to dynamic electric field components which were easily determined.

Original languageEnglish
Pages (from-to)505-513
Number of pages9
JournalThe journal of chemical physics
Volume118
Issue number2
DOIs
Publication statusPublished - 8 Jan 2003

Fingerprint Dive into the research topics of 'Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability'. Together they form a unique fingerprint.

  • Cite this