Analytic energy gradient for the projected Hartree-Fock method

Roman Schutski, Carlos A. Jiménez-Hoyos, Gustavo E. Scuseria

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

We derive and implement the analytic energy gradient for the symmetry Projected Hartree-Fock (PHF) method avoiding the solution of coupled-perturbed HF-like equations, as in the regular unprojected method. Our formalism therefore has mean-field computational scaling and cost, despite the elaborate multi-reference character of the PHF wave function. As benchmark examples, we here apply our gradient implementation to the ortho-, meta-, and para-benzyne biradicals, and discuss their equilibrium geometries and vibrational frequencies.

Original languageEnglish
Article number204101
JournalJournal of Chemical Physics
Volume140
Issue number20
DOIs
Publication statusPublished - 28 May 2014
Externally publishedYes

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