Analytical nuclear gradients for the MP2-R12 method
نویسندگان
چکیده
منابع مشابه
Analytical gradients for MP2, double hybrid functionals, and TD‐DFT with polarizable embedding described by fluctuating charges
A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartree-Fock (HF) and Kohn-Sham (KS) methods has been extended to energies and analytical gradients for MP2, double hybrid functionals, and TD-DFT models, thus allowing the computation of equilibrium structures for excited electronic states together with more accurate results for ground electronic sta...
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A scalable distributed-data parallel analytic gradient algorithm for unrestricted second-order Møller−Plesset perturbation theory is presented. Features of the implementation using the Distributed Data Interface are discussed in detail. Benchmark timing calculations on a parallel cluster system are presented for a variety of gold cluster molecules. The speedups, parallel efficiencies, and perce...
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Department of Chemistry and Chemical Bio USA. E-mail: [email protected] Department of Chemistry, Princeton Univer Department of Chemistry and Chemical Bio Princeton Institute for the Science and Tech Princeton, NJ, USA Department of Physics, Princeton University Program in Applied and Computational Mat NJ, USA † Electronic supplementary information additional derivation details, a com...
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در این پایان نامه روش جدیدی مبتنی بر روش حل معادلات دیفرانسیل پارهای بر اساس روش توابع پایه برای حل مسایل ارتعاش اجباری واستاتیک تیرها و صفحات لایه ای ارایه شده است که می توان تفاوت این روش با روش های متداول توابع پایه را در استفاده از توابع هموار در ارضاء معادلات حاکم و شرایط مرزی دانست. در روش ارایه شده در این پایاننامه از معادله تعادل به عنوان معادله حاکم بر رفتار سیستم استفاده شده است که مو...
15 صفحه اولThe MP2-F12 method in the TURBOMOLE program package
A detailed description of the explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12) method, as implemented in the TURBOMOLE program package, is presented. The TURBOMOLE implementation makes use of density fitting, which greatly reduces the prefactor for integral evaluation. Methods are available for the treatment of ground states of open- and closed-shell species, usin...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2007
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268970701594013