Premium
Multi‐coefficients correlation methods
Author(s) -
Zhang Wenna,
Kong Xirui,
Liu Sheng,
Zhao Yan
Publication year - 2020
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1474
Subject(s) - electronic structure , density functional theory , ab initio , quantum chemistry , statistical physics , computer science , electronic correlation , scaling , quantum chemical , correlation , quantum , software , computational chemistry , physics , quantum mechanics , mathematics , chemistry , molecule , geometry , supramolecular chemistry , programming language
A composite quantum chemical method is an approximated computational protocol designed to obtain highly accurate energies for different types of interactions. In this review, we summarize the recent advance in the evolution, assessments, and applications of the multi‐coefficients correlation methods (MCCMs) and doubly hybrid MCCMs, especially the recent Wuhan‐Minnesota‐Scaling method, for accurate calculations of Born–Oppenheimer energies of molecular systems. The review gives an overview of the methods along with their performance on the W4‐17 database. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory Software > Quantum Chemistry