Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters
نویسندگان
چکیده
منابع مشابه
Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters.
The use of background molecular charge to incorporate environmental effects on a molecule or active site is widely employed in quantum chemistry. In the present article we employ this practice in conjunction with many-body expansions. In particular, we present electrostatically embedded two-body and three-body expansions for calculating the energies of molecular clusters. The system is divided ...
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We have applied the electrostatically embedded many-body (EE-MB) method truncated at the two-body level (also called the pairwise additive EE-MB method or the EE-PA approximation) and the three-body level (called EE-3B) to calculate the gradient of the potential energy for a simulation box containing 64 water molecules. We employed the B3LYP density functional with the 6-31+G(d,p) basis set for...
متن کاملApplication of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters.
The electrostatically embedded many-body expansion (EE-MB), at both the second and third order, that is, the electrostatically embedded pairwise additive (EE-PA) approximation and the electrostatically embedded three-body (EE-3B) approximation, are tested for mixed ammonia-water clusters. We examine tetramers, pentamers, and hexamers for three different density functionals and two levels of wav...
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The electrostatically embedded many-body expansion (EE-MB), previously applied to the total electronic energy, is here applied only to the electronic correlation energy (CE), combined with a Hartree-Fock calculation on the entire system. The separate treatment of the Hartree-Fock and correlation energies provides an efficient way to approximate correlation energy for extended systems. We illust...
متن کاملEnergy benchmarks for water clusters and ice structures from an embedded many-body expansion.
We show how an embedded many-body expansion (EMBE) can be used to calculate accurate ab initio energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave et al. [J. Chem. Phys. 137, 164102 (2012)], in which the terms in the expansion are obtained from calculations on monomers, dimers, etc., acted on by an approximate representat...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2006
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct600253j