نتایج جستجو برای: moller plesset

تعداد نتایج: 1319  

2011
Rajeev B. Ahuja

monocytes and macrophages by proand antiinflammatory stimuli. J Leukoc Biol 2000;67:97-103. 4. Moestrup SK, Moller HJ. CD163. A regulated hemoglobin scavenger receptor with a role in the anti-inflammatory response. Ann Med 2004;36:347-54. 5. Droste A, Sorg C, Hogger P. Shedding of CD163, a novel regulatory mechanism for a member of the scavenger receptor cysteinerich family. Biochem Biophys Res...

1999
David Z. Goodson

Rational and algebraic Pad e approximants are applied to MMller-Plesset (MP) perturbation expansions of energies for a representative sample of atoms and small molecules. These approximants can converge to the full connguration-interaction result even when partial summation diverges. At order MP2 (the rst order beyond the Hartree-Fock approximation) best results are obtained from the rational 0...

2000
Frank H. Stillinger

The Hartree–Fock self-consistent-field approximation has provided an invaluable conceptual framework and a standard computational procedure for atomic and molecular quantum theory. Its shortcomings are significant however, and require remediation. Mo”ller–Plesset perturbation theory offers a popular correction strategy: it formally expands eigenfunctions and eigenvalues as power series in a cou...

2017
Christine Marie Aikens Mark S. Gordon Christine M. Aikens

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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