Concepedia

Higher-order correlated calculations based on fragment molecular orbital scheme

Yuji Mochizuki, Katsumi Yamashita, Tatsuya Nakano, Yoshio Okiyama, Kaori Fukuzawa, Naoki Taguchi, Shigenori Tanaka

Theoretical Chemistry Accounts · 2011 · 95 citations · 142 references

DOI

Concepts

References

142

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

, , +17

A fifth-order perturbation comparison of electron correlation theories

Krishnan Raghavachari, Gary W. Trucks, John A. Pople et al. · Chemical Physics Letters · 1989 · 8.5K citations

, , +12

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Marat Valiev, Eric J. Bylaska, Niranjan Govind et al. · Computer Physics Communications · 2010 · 5.8K citations

, , +12

Quadratic configuration interaction. A general technique for determining electron correlation energies

John A. Pople, Martin Head‐Gordon, Krishnan Raghavachari · The Journal of Chemical Physics · 1987 · 4.5K citations

, , +17