J
John A. Montgomery
Researcher at University of Connecticut
Publications - 358
Citations - 35175
John A. Montgomery is an academic researcher from University of Connecticut. The author has contributed to research in topics: Ab initio quantum chemistry methods & Ab initio. The author has an hindex of 48, co-authored 358 publications receiving 33397 citations. Previous affiliations of John A. Montgomery include Emory University & Hanscom Air Force Base.
Papers
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Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
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A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
TL;DR: The CBS-Q model chemistry is modified to use B3LYP hybrid density functional geometries and frequencies, which give both improved reliability (maximum error for the G2 test set reduced from 3.9 to 2.8 kcal/mol) and increased accuracy as mentioned in this paper.
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A complete basis set model chemistry. VII. Use of the minimum population localization method
TL;DR: In this article, the authors demonstrate that the unphysical behavior of Mulliken populations obtained from extended basis set wave functions can lead to incomplete localization of orbitals by the Pipek-Mezey population localization method, and introduce a modification to correct this problem.
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A complete basis set model chemistry. V. Extensions to six or more heavy atoms
TL;DR: In this article, three new computational models denoted CBS−4, CBS−q, and CBS−Q, are introduced, based on the complete basis set second-order (CBS2) limit using the N−1 asymptotic convergence of N−configuration pair natural orbital (PNO) expansions.
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Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.
Thom Vreven,K. Suzie Byun,István Komáromi,Stefan Dapprich,John A. Montgomery,Keiji Morokuma,Michael J. Frisch +6 more
TL;DR: The potential surface can be discontinuous when there is bond breaking and forming closer than three bonds from the MM region and the behavior of ONIOM with electronic embedding can be more stable than QM/MM with electronicembedding.