REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters

This work reports the development of an algorithm for rapid and efficient evaluation of energy gradients for large molecular clusters employing correlated methods viz. second-order Møller–Plesset perturbation theory (MP2) theory and couple cluster singles and doubles (CCSD). The procedure segregates...

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Veröffentlicht in:	The Journal of chemical physics 2023-11, Vol.159 (18)
Hauptverfasser:	Khire, Subodh S., Nakajima, Takahito, Gadre, Shridhar R.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Approximation Basis functions Correlation Energy gradient Estimation Molecular clusters Monomers Optimization Perturbation theory
Online-Zugang:	Volltext
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