An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark

We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for the (1, 1) sector of Fock space. The use of natural orbitals significantly reduces the computational cost and can automatically choose an appropriate set of active orbitals. The ne...

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Veröffentlicht in:	The Journal of chemical physics 2021-07, Vol.155 (1), p.014105-014105
Hauptverfasser:	Haldar, Soumi, Dutta, Achintya Kumar
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge transfer Clusters Computing costs Equations of motion Excitation Orbitals
Online-Zugang:	Volltext
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