期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 116, 期 23, 页码 6781-6788出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp212399g
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资金
- National Science Foundation [CHE09-57162, CHE09-56776]
- National Institutes of Health [GM46376, GM091445]
- IBM faculty fellowship
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0957162] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0956776] Funding Source: National Science Foundation
The explicit polarization (X-Pol) method is a fragment-based quantum mechanical model, in which a macromolecular system or other large or complex system in solution is partitioned into monomeric fragments. The present study extends the original X-Pol method, where all fragments are treated using the same electronic structure theory, to multilevel representations, called multilevel X-Pol, in which different electronic structure methods are used to describe different fragments. The multilevel X-Pol method has been implemented into a locally modified version of Gaussian 09. A key ingredient that is used to couple interfragment electrostatic interactions at different levels of theory is the use of the response density for the post-self-consistent-field energy. (The response density is also called the generalized density.) The method is useful for treating fragments in a small region of the system such as a solute molecule or the substrate and amino acids in the active site of an enzyme with a high-level theory, and the fragments in the rest of the system by a lower-level and computationally more efficient method. Multilevel X-Pol is illustrated here by applications to hydrogen bonding complexes in which one fragment is treated with the hybrid M06 density functional, Moller-Plesset perturbation theory, or coupled cluster theory, and the other fragments are treated by Hartree-Fock theory or the B3LYP or M06 hybrid density functionals.
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