Stochastic Resolution of Identity to CC2 for Large Systems: Ground State and Triplet Excitation Energy Calculations

An implementation of stochastic resolution of identity to the CC2 (sRI-CC2) ground state energy followed by triplet excitation energy calculations is presented. A set of stochastic orbitals is introduced to further decouple the expensive 4-index electron repulsion integrals on the basis of RI approx...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2024-10, Vol.128 (42), p.9302-9310
Hauptverfasser:	Zhao, Chongxiao, Lee, Joonho, Dou, Wenjie
Format:	Artikel
Sprache:	eng
Schlagworte:	A: New Tools and Methods in Experiment and Theory
Online-Zugang:	Volltext
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