期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 40, 期 23, 页码 2028-2035出版社
WILEY
DOI: 10.1002/jcc.25855
关键词
natural resonance theory; natural bond orbital; chemical bonding; wavefunction analysis; bond order; convex optimization
资金
- National Science Foundation [CHE-0840494]
We describe the formal algorithm and numerical applications of a novel convex quadratic programming (QP) strategy for performing the variational minimization that underlies natural resonance theory (NRT). The QP algorithm vastly improves the numerical efficiency, thoroughness, and accuracy of variational NRT description, which now allows uniform treatment of all reference structures at the high level of detail previously reserved only for leading reference structures, with little or no user guidance. We illustrate overall QPNRT search strategy, program I/O, and numerical results for a specific application to adenine, and we summarize more extended results for a data set of 338 species from throughout the organic, bioorganic, and inorganic domain. The improved QP-based implementation of NRT is a principal feature of the newly released NBO 7.0 program version. (c) 2019 Wiley Periodicals, Inc.
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