期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 6, 期 19, 页码 3802-3807出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b01724
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资金
- National Research Foundation by Korean government [2014R1A1A3049671, 2012R1A1A2004782]
- Yonsei Future-Leading Research Initiative [2014-22-0169]
- Direct For Mathematical & Physical Scien [1464795] Funding Source: National Science Foundation
- Division Of Chemistry [1464795] Funding Source: National Science Foundation
- National Research Foundation of Korea [2014R1A1A3049671, 2012R1A1A2004782, 21A20131312351] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Density-corrected DFT is a method that cures several failures of self-consistent semilocal DFT calculations by using a more accurate density instead. A novel procedure employs the Hartree-Fock density to bonds that are more severely stretched than ever before. This substantially increases the range of accurate potential energy surfaces obtainable from semilocal DFT for many heteronuclear molecules. We show that this works for both neutral and charged molecules. We explain why and explore more difficult cases, for example, CH+, where density-corrected DFT results are even better than sophisticated methods like CCSD. We give a simple criterion for when DC-DFT should be more accurate than self-consistent DFT that can be applied for most cases.
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