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
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Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
Masato Kobayashi,Hiromi Nakai +1 more
TL;DR: This paper describes the extension of the linear-scaling divide-and-conquer (DC)-based correlation method to the coupled cluster with singles and doubles excitations (CCSD) theory and gives highly accurate results with drastically less computational costs.
Journal ArticleDOI
Selective function of Al12N12 nano-cage towards NO and CO molecules
TL;DR: In this paper, the equilibrium geometries, stabilities, and electronic properties of toxic CO and NO molecule adsorptions on the exterior surface of Al 12 N 12 nano-cage were investigated through density functional calculations.
Journal ArticleDOI
An efficient implementation of the “cluster-in-molecule” approach for local electron correlation calculations
TL;DR: A simple approach for constructing virtual LMOs of clusters, and new ways of constructing clusters and extracting the correlation contributions from calculations on clusters, which are more efficient than those suggested in the original work are proposed.
Journal ArticleDOI
Implementation of divide-and-conquer method including Hartree-Fock exchange interaction.
TL;DR: Reliability of the DC‐HF and DC‐hybrid HF/DFT is found to be strongly dependent on the cut‐off radius, which defines the localization region in the DC formalism, and a new convergence technique is proposed to accelerate the self‐consistent field convergence in DC calculations.
Journal ArticleDOI
Structure of the Transition States and Intermediates Formed in the Water-Exchange of Metal Hexaaqua Ions of the First Transition Series
TL;DR: In this paper, the structures of the transition states and intermediates formed in the water exchange of hexaaqua complexes of the first row transition elements have been computed with ab initio methods at the Hartree−Fock or CAS-SCF level.
References
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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.
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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.