Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states

Marcel Nooijen; Victor F. Lotrich

doi:10.1016/s0166-1280(01)00475-4

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Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states

Marcel Nooijen Victor F. Lotrich

Year: 2001 Journal: Journal of Molecular Structure THEOCHEM Vol: 547 (1-3)Pages: 253-267 Publisher: Elsevier BV

DOI: 10.1016/s0166-1280(01)00475-4

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Keywords:

Open shell Coupled cluster Computer science Cluster (spacecraft) Scheme (mathematics) Multireference configuration interaction Physics Configuration interaction Atomic physics Quantum mechanics Mathematics Molecule Mathematical analysis Excited state

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Advanced Chemical Physics Studies

Physical Sciences → Physics and Astronomy → Atomic and Molecular Physics, and Optics

Spectroscopy and Quantum Chemical Studies

Physical Sciences → Physics and Astronomy → Atomic and Molecular Physics, and Optics

Perovskite Materials and Applications

Physical Sciences → Engineering → Electrical and Electronic Engineering

Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states

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