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An optimized full-configuration-interaction nuclear orbital approach to a "hard-core" interaction problem: application to (3He)(N)-Cl2(B) clusters (N < or = 4).
de Lara-Castells MP, Villarreal P, Delgado-Barrio G, Mitrushchenkov AO. de Lara-Castells MP, et al. Among authors: villarreal p. J Chem Phys. 2009 Nov 21;131(19):194101. doi: 10.1063/1.3263016. J Chem Phys. 2009. PMID: 19929040

An efficient full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to calculate ground and excited "solvent" energies and wave functions in small doped DeltaE(est) clusters (N < or = 4) [M. P. d

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An efficient full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like meth …
127 results