Scaled Opposite Spin Second Order Moller-Plesset Correlation Energy: An Economical Electronic Structure Method
Skip to main content
eScholarship
Open Access Publications from the University of California

Scaled Opposite Spin Second Order Moller-Plesset Correlation Energy: An Economical Electronic Structure Method

  • Author(s): Jung, Yousung
  • Lochan, Rohini C.
  • Dutoi, Anthony D.
  • Head-Gordon, Martin
  • et al.
Abstract

A simplified approach to treating the electron correlation energy is suggested in which only the alpha-beta component of the second order Moller-Plesset energy is evaluated, and then scaled by an empirical factor which is suggested to be 1.3. This scaled opposite spin second order energy (SOS-MP@) yields results for relative energies and derivative properties that are statistically improved over the conventional MP2 method. Furthermore, the SOS-MP2 energy can be evaluated without the 5th order computational steps associated with MP2 theory, even without exploiting any spatial locality. A 4th order algorithm is given for evaluating the opposite spin MP2 energy using auxiliary basis expansions, and a Laplace aproach, and timing comparisons are given.

Main Content
Current View