期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 39, 期 7, 页码 351-360出版社
WILEY
DOI: 10.1002/jcc.25122
关键词
MP3; MP2.5; density-fitting; analytic gradients
资金
- Scientific and Technological Research Council of Turkey [TUBITAK-114Z786]
- European Cooperation in Science and Technology [CM1405]
- Turkish Academy of Sciences, Outstanding Young Scientist Award [TUBA-GEBIP 2015]
Efficient implementations of analytic gradients for the orbital-optimized MP3 and MP2.5 and their standard versions with the density-fitting approximation, which are denoted as DF-MP3, DF-MP2.5, DF-OMP3, and DF-OMP2.5, are presented. The DF-MP3, DF-MP2.5, DF-OMP3, and DF-OMP2.5 methods are applied to a set of alkanes and noncovalent interaction complexes to compare the computational cost with the conventional MP3, MP2.5, OMP3, and OMP2.5. Our results demonstrate that density-fitted perturbation theory (DF-MP) methods considered substantially reduce the computational cost compared to conventional MP methods. The efficiency of our DF-MP methods arise from the reduced input/output (I/O) time and the acceleration of gradient related terms, such as computations of particle density and generalized Fock matrices (PDMs and GFM), solution of the Z-vector equation, back-transformations of PDMs and GFM, and evaluation of analytic gradients in the atomic orbital basis. Further, application results show that errors introduced by the DF approach are negligible. Mean absolute errors for bond lengths of a molecular set, with the cc-pCVQZ basis set, is 0.0001-0.0002 angstrom. (C) 2017 Wiley Periodicals, Inc.
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