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The spin-free analogue of Mukherjee's state-specific multireference coupled cluster theory.
Datta D, Mukherjee D. Datta D, et al. J Chem Phys. 2011 Feb 7;134(5):054122. doi: 10.1063/1.3537740. J Chem Phys. 2011. PMID: 21303107
In this paper, we develop a rigorously spin-adapted version of Mukherjee's state-specific multireference coupled cluster theory (SS-MRCC, also known as Mk-MRCC) [U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999)] for reference spaces compr …
In this paper, we develop a rigorously spin-adapted version of Mukherjee's state-specific multireference coupled cluster theory (SS-MRCC, al …
Additional global internal contraction in variations of multireference equation of motion coupled cluster theory.
Demel O, Datta D, Nooijen M. Demel O, et al. Among authors: datta d. J Chem Phys. 2013 Apr 7;138(13):134108. doi: 10.1063/1.4796523. J Chem Phys. 2013. PMID: 23574209
Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) [D. Datta and M. Nooijen, J. Chem. Phys. 137, 204107 (2012)] are presented that include additional correlation effects into the global, internally contracted similarity transformation, …
Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) [D. Datta and M. Nooijen, J. Chem. Phys. 137 …
799 results