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Extensive generalization of renormalized coupled-cluster methods.
Kowalski K, Piecuch P. Kowalski K, et al. J Chem Phys. 2005 Feb 15;122(7):074107. doi: 10.1063/1.1848093. J Chem Phys. 2005. PMID: 15743221
The recently developed completely renormalized (CR) coupled-cluster (CC) methods with singles, doubles, and noniterative triples or triples and quadruples [CR-CCSD(T) or CR-CCSD(TQ), respectively], which are based on the method of moments of CC equations (MMCC) [K. Kowa …
The recently developed completely renormalized (CR) coupled-cluster (CC) methods with singles, doubles, and noniterative triples or triples …
Implementation of the locally renormalized CCSD(T) approaches for arbitrary reference function.
Kowalski K. Kowalski K. J Chem Phys. 2005 Jul 1;123(1):014102. doi: 10.1063/1.1944723. J Chem Phys. 2005. PMID: 16035828
Deeply rooted in the recently derived numerator-denominator-connected (NDC) expansion for the ground-state energy [K. Kowalski and P. Piecuch, J. Chem. Phys. 122, 074107 (2005)], LR-CCSD(T) approximations use, in analogy to the completely renormalized CCSD(T) (CR-CC …
Deeply rooted in the recently derived numerator-denominator-connected (NDC) expansion for the ground-state energy [K. Kowalski …
Excitation energies through the locally renormalized equation-of-motion formalism: singles and doubles model.
Kowalski K. Kowalski K. J Chem Phys. 2006 Sep 28;125(12):124101. doi: 10.1063/1.2355491. J Chem Phys. 2006. PMID: 17014160
The stationary conditions obtained from approximate coupled-cluster functional derived from the numerator-denominator connected expansion (NDC) [K. Kowalski and P. Piecuch, J. Chem. Phys. 122, 074107 (2005)] are employed to calculate the linear response of cluster a …
The stationary conditions obtained from approximate coupled-cluster functional derived from the numerator-denominator connected expansion (N …
Calculations of molecular properties in hybrid coupled-cluster and molecular mechanics approach.
Hammond JR, Valiev M, deJong WA, Kowalski K. Hammond JR, et al. Among authors: kowalski k. J Phys Chem A. 2007 Jun 28;111(25):5492-8. doi: 10.1021/jp070553x. Epub 2007 Jun 5. J Phys Chem A. 2007. PMID: 17547377
This code can be easily incorporated into combined [Valiev, M.; Kowalski, K. J. Chem. Phys. 2006, 125, 211101] classical molecular mechanics (MM) and ab initio coupled-cluster (CC) calculations using NWChem, enabling us to study molecular properties in a realistic e …
This code can be easily incorporated into combined [Valiev, M.; Kowalski, K. J. Chem. Phys. 2006, 125, 211101] classical molec …
623 results