期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 3, 期 5, 页码 576-581出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz201685r
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资金
- National Science Foundation [CHE 0952253]
- U.S. Department of Energy [DE-SC0001136]
- Foundation for Polish Science (START)
- Polish Ministry of Science and Higher Education
- U.S. Department of Energy (DOE) [DE-SC0001136] Funding Source: U.S. Department of Energy (DOE)
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0952253] Funding Source: National Science Foundation
In the framework of determining system-specific long-range corrected density functionals, the question is addressed whether such functionals, tuned to satisfy the condition -epsilon(HOMO) = IP or other energetic criteria, provide accurate electron densities. A nonempirical physically motivated two-dimensional tuning of range-separated hybrid functionals is proposed and applied to the particularly challenging case of a molecular property that depends directly on the ground-state density: the copper electric field gradient (EFG) in CuCl. From a continuous range of functional parametrizations that closely satisfy -epsilon(HOMO) = IP and the correct asymptotic behavior of the potential, the one that best fulfills the straight-line behavior of E(N), the energy as a function of a fractional electron number N, was found to provide the most accurate electron density as evidenced by calculated EFGs. The functional also performs well for related Cu systems. SECTION: Molecular Structure, Quantum Chemistry, General Theory
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