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
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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.Abstract:
A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon 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. Emphasis is given to novel features of the program. The parallelization strategy used in the RHF, ROHF, UHF, and GVB sections of the program is described, and detailed speecup results are given. Parallel calculations can be run on ordinary workstations as well as dedicated parallel machines. © John Wiley & Sons, Inc.read more
Citations
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Geometrical optimization for strictly localized structures
TL;DR: In this paper, the block localized wave function (BLW) approach was proposed to study the conjugation effect on not only the molecular stability, but also the molecular geometry, and the authors implemented the geometrical optimization of the BLW method based on the algorithm proposed by Gianinetti and coworkers.
Journal ArticleDOI
Density Functional Theory Study of Transformations of Nitrogen Oxides Catalyzed by Cu-Exchanged Zeolites
TL;DR: Schneider, W. F., et al. as discussed by the authors extended the density-functional-theory-based model of NO decomposition in Cu-exchanged zeolites to consider more generally the Cu-zeolite catalyzed chemistry of nitrogen oxides.
Journal ArticleDOI
An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation.
TL;DR: An anisotropic many-body H2 potential energy function has been developed for use in heterogeneous systems and validated on dense supercritical hydrogen and demonstrated to reproduce the experimental data with high accuracy.
Journal ArticleDOI
The C–H activation reaction of methane for all transition metal atoms from the three transition rows
TL;DR: In this paper, Parametrized density functional and ab initio based methods have been used to study the important model reaction where the C-H bond of methane is activated by transition metal atoms.
Journal ArticleDOI
Crystal structure prediction of aminols: advantages of a supramolecular synthon approach with experimental structures.
Archan Dey,Michael T. Kirchner,Venu R. Vangala,Gautam R. Desiraju,Raju Mondal,Judith A. K. Howard +5 more
TL;DR: The supramolecular synthon approach to crystal structure prediction (CSP) takes into account the complexities inherent in crystallization, and through analysis of commonly occurring synthons in a group of related compounds, kinetic factors are implicitly invoked.
References
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Journal ArticleDOI
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
Book
Atoms in molecules : a quantum theory
TL;DR: In this article, the quantum atom and the topology of the charge desnity of a quantum atom are discussed, as well as the mechanics of an atom in a molecule.
Journal ArticleDOI
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
TL;DR: In this paper, an analysis in quantitative form is given in terms of breakdowns of the electronic population into partial and total ''gross atomic populations'' and ''overlap populations'' for molecules.
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Electronic structure calculations on workstation computers: the program system turbomole
TL;DR: TURBOMOLE as discussed by the authors is a program system for SCF that takes full advantage of all discrete point group symmetries and has only modest I/O and background storage requirements.
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Reaction Path Following in Mass-Weighted Internal Coordinates
TL;DR: In this article, the authors extended their previous algorithm for following reaction paths downhill to use mass-weighted internal coordinates, which has the correct tangent vector and curvature vectors in the limit or small step size but requires only the transition vector and the energy gradients.