Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation

Bozkaya U.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, cilt.10, sa.6, ss.2371-2378, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 10 Sayı: 6
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1021/ct500231c
  • Dergi Adı: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2371-2378
  • Hacettepe Üniversitesi Adresli: Hayır

Özet

An efficient implementation of the orbital-optimized second-order perturbation theory with the density-fitting (DF-OMP2) and Cholesky decomposition (CD-OMP2) approaches is presented. The DF-OMP2 method is applied to a set of alkanes, conjugated dienes, and noncovalent interaction complexes to compare the computational cost with the conventional orbital-optimized MP2 (OMP2) [Bozkaya, U.; Turney, J. M.; Yamaguchi, Y.; Schaefer, H. F.; Sherrill, C. D. J. Chem. Phys. 2011, 135, 104103] and the orbital-optimized MP2 with the resolution of the identity approach (OO-RI-MP2) [Neese, F.; Schwabe, T.; Kossmann, S.; Schirmer, B.; Grimme, S. J. Chem. Theory Comput. 2009, 5, 3060-3073]. Our results demonstrate that the DF-OMP2 method provides substantially lower computational costs than OMP2 and OO-RI-MP2. Further application results show that the orbital-optimized methods are very beneficial for the computation of open-shell noncovalent interactions. Considering both computational efficiency and the accuracy of the DF-OMP2 method, we conclude that DF-OMP2 is very promising for the study of weak interactions in open-shell molecular systems.