An efficient parallel algorithm is developed for second-order Moller-Plesset perturbation theory with the resolution-of-identity approximation of two-electron repulsion integrals (RI-MP2) to perform MP2 energy calcula...
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An efficient parallel algorithm is developed for second-order Moller-Plesset perturbation theory with the resolution-of-identity approximation of two-electron repulsion integrals (RI-MP2) to perform MP2 energy calculations of large molecules on distributed memory processors. Benchmark calculations are carried out for taxol (C47H51NO14), valinomycin (C54H90N6O18), and two-layer nanographene sheets (C96H24)(2),which show the high parallel efficiency of the developed algorithm. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chern 109: 2121-2130, 2009
An algorithm is presented for the efficient evaluation of two types of one-center three-electron Gaussian integrals. These integrals are required to avoid the resolution-of-identity (RI) approximation in explicitly co...
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An algorithm is presented for the efficient evaluation of two types of one-center three-electron Gaussian integrals. These integrals are required to avoid the resolution-of-identity (RI) approximation in explicitly correlated linear R12 methods. Without the RI approximation, it is possible to enforce rigorously the strong orthogonality of the second-order Moller-Plesset R12 ansatz. A test calculation is performed using atomic Gaussian-type orbitals of the neon atom.
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