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A resolution-of-the-identity implementation of the local triatomics-in-molecules model for second-order Moller-Plesset perturbation theory with application to alanine tetrapeptide conformational energies DiStasio, RA; Jung, Yousung; Head-Gordon, M, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.1, no.5, pp.862 - 876, 2005 |
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Moller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis Distasio, Robert A., Jr.; Steele, Ryan P.; Rhee, Young Min; Shao, Yihan; Head-Gordon, Martin, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.28, no.5, pp.839 - 856, 2007-04 |
Fast evaluation of scaled opposite spin second-order Moller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity Jung, Yousung; Shao, YH; Head-Gordon, M, JOURNAL OF COMPUTATIONAL CHEMISTRY, v.28, no.12, pp.1953 - 1964, 2007-09 |
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