期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 27, 页码 14925-14939出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp01984h
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This paper introduces a new method for generating property-energy consistent (PEC) basis sets that can be applied to any arbitrary molecular property. The basis set generated by the PEC method is optimized for the specific molecular property of interest, providing the least possible total molecular energy. The main algorithm of the PEC approach involves Monte Carlo simulations to generate random exponents within a predetermined range.
This paper presents a new method of generating property-energy consistent (PEC) basis sets that can be applied to any arbitrary molecular property. The PEC method generates a basis set that is optimized for the molecular property under interest, providing the least possible total molecular energy. The main algorithm of the PEC approach involves Monte Carlo simulations to generate random exponents in the predetermined range. In this work, the PEC method is introduced in the example of generation of new pecJ-n (n = 1, 2) basis sets suited for high-quality correlated calculations of indirect nuclear spin-spin coupling constants involving the most popular NMR-active nuclei: H-1, C-13, N-15, and F-19.
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