Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy

Chen, JL; Sun, T; Wang, YB; Wang, WZ

Wang, YB (corresponding author), Guizhou Univ, Dept Chem, Guiyang 550025, Peoples R China.; Wang, YB (corresponding author), Guizhou Univ, Key Lab Guizhou High Performance Computat Chem, Guiyang 550025, Peoples R China.; Wang, WZ (corresponding author), Luoyang Normal Univ, Coll Chem & Chem Engn, Luoyang 471934, Peoples R China.; Wang, WZ (corresponding author), Luoyang Normal Univ, Henan Key Lab Funct Oriented Porous Mat, Luoyang 471934, Peoples R China.

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020; 41 (13): 1252

Abstract

The popular method of calculating the noncovalent interaction energies at the coupled-cluster single-, double-, and perturbative triple-excitations [C......

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