Q-Chem Webinar 7

MP2 Methods in the Q-Chem Software Package

Presented by Prof. Daniel Lambrecht on 2013-03-26

Abstract

Q-Chem contains a large collection of MP2 methods, which are the cheapest ways to rigorously incorporate electron correlation (including the van-der-Waals interaction) in an electronic structure calculation. They include the resolution-of-the-identity MP2, scaled-opposite-spin MP2, dual-basis MP2, optimized-orbitals scaled-opposite-spin MP2, etc. In this presentation, we will review these methods, with a special focus on their cost, accuracy and applicability. We will finish with a brief discussion of double-hybrid density functionals (DHDFs).