期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 40, 期 1, 页码 105-112出版社
WILEY
DOI: 10.1002/jcc.25542
关键词
density functional theory; longrangecorrection; range separation; linear scaling; HF integration; acceleration of two electron integral; LC-DFT; Gaussian HF operator
资金
- Japan Society for the Promotion of Science (JSPS) KAKENHI [17H01188, 26410030]
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT & Future Planning [2017R1A2B4012730]
- Grants-in-Aid for Scientific Research [26410030] Funding Source: KAKEN
- National Research Foundation of Korea [2017R1A2B4012730] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Recently, we proposed a simple yet efficient method for the computation of a long-range corrected (LC) hybrid scheme [LCDFT(2Gau)], which uses a modified two-Gaussian attenuating operator instead of the error function for the long-range HF exchange integral. This method dramatically reduced the computational time while maintaining the improved features of the LC density functional theory (DFT). Here, we combined an LC hybrid scheme using a two-Gaussian attenuating operator with one-parameter progressive correlation functional and Becke88 exchange functional with varying range-separation parameter values [LC-BOP(2Gau) with various mu values of 0.16, 0.2, 0.25, 0.3, 0.35, 0.4, and 0.42] and demonstrated that LC-BOP(2Gau) reproduces well the thermochemical and frontier orbital energies of LC-BOP. Additionally, we revised the scaling factors of the Gaussian multipole screening scheme for LC-DFT(2Gau) to correspond to the angular momentum of orbitals, which decreased the energy deviations from the energy with the no-screening scheme. (C) 2018 Wiley Periodicals, Inc.
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