Full Citation: M. Head-Gordon, J. A. Pople, and M. J. Frisch, "MP2 Energy Evaluation by Direct Methods", Chem. Phys. Lett. 153, 503-506 (1988). DOI: 10.1016/0009-2614(88)85250-3.

Discussed on March 20, 2019.

Description

In the paper, the authors discuss the implementation of MP2 theory via direct application of MP2 theory to quantum problems, revolving around HF and SCF theory, more accessible and more efficient. The authors show the development of a new direct MP2 analysis to reduce costs of MP2 theory based on reduction of key loop structures in MP2 theory. The implementation of their method allows for a cost reduction of N cubed versus the quartic and shows the same applicability.

Keywords

direct MP2; quarter-transformation; 2-electron integrals; direct methods