2020
DOI: 10.1002/wcms.1474
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Multi‐coefficients correlation methods

Abstract: 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 … Show more

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Cited by 5 publications
(5 citation statements)
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References 137 publications
(204 reference statements)
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“…One aspect to consider is the extension and validation of composite models for electronic structure calculations to transition metals and heavy atoms, large systems, open-shell species, and excited electronic states. Possible routes to achieve this include explicitly-correlated coupled-cluster approaches, 105,247 localized treatments of correlation (e.g. local pair natural orbitals, LPNO…”
Section: Case Study Of Magnetic Co(ii) Tetrathiolatesmentioning
confidence: 99%
“…One aspect to consider is the extension and validation of composite models for electronic structure calculations to transition metals and heavy atoms, large systems, open-shell species, and excited electronic states. Possible routes to achieve this include explicitly-correlated coupled-cluster approaches, 105,247 localized treatments of correlation (e.g. local pair natural orbitals, LPNO…”
Section: Case Study Of Magnetic Co(ii) Tetrathiolatesmentioning
confidence: 99%
“…Many ab initio composite methods are available. ,, High accuracy composite thermochemistry schemes include treatments of electron correlation beyond CCSD­(T). In previous work, we have found out that even for a seemingly simple main-group reaction, it could be vital to include the excitations higher than quadruples for achieving reliable accuracy .…”
Section: Methodsmentioning
confidence: 99%
“…WMS is a composite wave-function method developed recently by our group in an attempt to approximate results at the complete configuration interaction level [22,23]. The details of WMS are given in Supporting Information.…”
Section: Benchmark Redox Potentials From Wmsmentioning
confidence: 99%
“…The purpose of the present study is to establish a benchmark database of the redox potentials of some small solvents by using the recently developed Wuhan–Minnesota‐scaling (WMS) method [22, 23], and evaluate the accuracy of 35 popular DFT methods against the new database. From the assessment, the M08‐HX has been shown to be an optimal DFT method to calculate the redox potentials.…”
Section: Introductionmentioning
confidence: 99%