Title of article
Long-range corrected density functional theory with optimized one-parameter progressive correlation functional (LC-BOP12 and LCgau-BOP12)
Author/Authors
Song، نويسنده , , Jong-Won and Hirao، نويسنده , , Kimihiko، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2013
Pages
5
From page
15
To page
19
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
2013
Journal title
Chemical Physics Letters
Record number
1934538
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