Accurate Estimation of Singlet-Triplet Gap of Strongly Correlated Systems by CCSD(T) Method using Improved Orbitals

Publication date: Available online 8 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Subhasish Mallick, Philips Kumar Rai, Pradeep Kumar

Source: Computational and Theoretical Chemistry - June 8, 2021 Category: Chemistry Source Type: research