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Kordel E, Villani C, Klopper W. Analytic calculation of first-order molecular properties at the explicitly correlated second-order Moller-Plesset level: basis-set limits for the molecular quadrupole moments of BH and HF. J Chem Phys. 2005;122(21):214306doi: 10.1063/1.1924591.
Kordel, E., Villani, C., & Klopper, W. (2005). Analytic calculation of first-order molecular properties at the explicitly correlated second-order Moller-Plesset level: basis-set limits for the molecular quadrupole moments of BH and HF. The Journal of chemical physics, 122(21), 214306. https://doi.org/10.1063/1.1924591
Kordel, Elena, et al. "Analytic calculation of first-order molecular properties at the explicitly correlated second-order Moller-Plesset level: basis-set limits for the molecular quadrupole moments of BH and HF." The Journal of chemical physics vol. 122,21 (2005): 214306. doi: https://doi.org/10.1063/1.1924591
Kordel E, Villani C, Klopper W. Analytic calculation of first-order molecular properties at the explicitly correlated second-order Moller-Plesset level: basis-set limits for the molecular quadrupole moments of BH and HF. J Chem Phys. 2005 Jun 01;122(21):214306. doi: 10.1063/1.1924591. PMID: 15974737.
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J Chem Phys. 2005 Jun 01;122(21):214306. doi: 10.1063/1.1924591.

Analytic calculation of first-order molecular properties at the explicitly correlated second-order Moller-Plesset level: basis-set limits for the molecular quadrupole moments of BH and HF.

The Journal of chemical physics

Elena Kordel, Cristian Villani, Wim Klopper

Affiliations

  1. Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Universität Karlsruhe (TH), D-76128 Karlsruhe, Germany.

PMID: 15974737 DOI: 10.1063/1.1924591

Abstract

The analytic calculation of first-order properties has been implemented in the DALTON program at the level of explicitly correlated second-order Moller-Plesset perturbation theory (MP2-R12). The implementation has been accomplished for MP2-R12 theory based on standard approximations A, A', and B, using an auxiliary basis for the resolution-of-the-identity approximation, with and without a frozen core. MP2-R12 first-order molecular properties have been calculated analytically for a few small test molecules. For BH and HF, the MP2-R12 results were supplemented with explicitly correlated coupled-cluster calculations (but at this level from numerical derivatives) including vibrational and relativistic corrections.

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