Long-range corrected density functional theory with optimized one-parameter progressive correlation functional (LC-BOP12 and LCgau-BOP12)

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• 作者：Jong-Won Song ; ^{song@riken.jp} ; Kimihiko Hirao
• 刊名：Chemical Physics Letters
• 出版年：2013
• 出版时间：20 March, 2013
• 年：2013
• 卷：563
• 期：Complete
• 页码：15-19
• 全文大小：306 K

文摘

One-parameter progressive (OP) correlation functional is a characteristic functional which depends on the combined exchange functional. However, in our previous studies, the long-range correction (LC) and Gaussian-attenuated LC (LCgau) applied exchange functionals were combined with the OP correlation functional without optimization to the changed exchange potential, even though the exchange potentials should be changed. Here, we optimize the parameter of the OP correlation functional combined with the LC- and LCgau-applied Becke88 exchange functionals for the atomization energy, and confirmed that the LC-BOP and LCgau-BOP functionals with newly optimized OP parameters (LC-BOP12 and LCgau-BOP12) perform well in calculations of several properties.