Correlated ab Initio Electronic Structure Calculations for Large Molecules

Citations Over TimeTop 10% of 1999 papers

Abstract

We discuss computational methods for carrying out correlated ab initio electronic structure calculations for large systems. The focus is on two types of methods: density functional theory (DFT) and localized orbital methods such as local MP2 (LMP2) and a multireference version based upon a generalized valence bond reference wave function, GVB-LMP2. The computational performance of both approaches using pseudospectral numerical methods is documented, and calculated thermochemical and conformational energetics are compared to experimental data.

Related Papers

• → Valence bond theory for chemical dynamics(2006)138 cited
• → Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory(2016)49 cited
• Valence Bond Theory(2002)
• → Valence Bond Diagrams for Chemical Reactivity(2007)1 cited