English

A time-dependent formulation of multi-reference perturbation theory

Chemical Physics 2018-04-09 v2

Abstract

We discuss the time-dependent formulation of perturbation theory in the context of the interacting zeroth-order Hamiltonians that appear in multi-reference situations. As an example, we present a time-dependent formulation and implementation of second-order n-electron valence perturbation theory. The resulting t-NEVPT2 method yields the fully uncontracted n-electron valence perturbation wavefunction and energy, but has a lower computational scaling than the usual contracted variants, and also avoids the construction of high-order density matrices and the diagonalization of metrics. We present results of t-NEVPT2 for the water, nitrogen, carbon, and chromium molecules, and outline directions for the future.

Keywords

Cite

@article{arxiv.1512.09213,
  title  = {A time-dependent formulation of multi-reference perturbation theory},
  author = {Alexander Yu. Sokolov and Garnet K. -L. Chan},
  journal= {arXiv preprint arXiv:1512.09213},
  year   = {2018}
}
R2 v1 2026-06-22T12:20:42.346Z