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physics.chem-ph2023
Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential Coupled Cluster theory
Anish Chakraborty, Pradipta Kumar Samanta, Rahul Maitra
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism o…
physics.comp-ph2023★ 3 cited
Fixing the Catastrophic Break-down of Single Reference Coupled Cluster Theory for Strongly Correlated Systems: Two Paradigms towards the Implicit Inclusion of High Rank Correlation with Low-Spin Channels
Anish Chakraborty, Rahul Maitra
The dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster…