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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Correction for Chlorine activation indoors and outdoors via surface-mediated reactions of nitrogen oxides with hydrogen chloride
Jonathan D. Raff,Bosiljka Njegic,Wayne L. Chang,Mark S. Gordon,Donald Dabdub,R. Benny Gerber,Barbara J. Finlayson-Pitts +6 more
TL;DR: Airshed modeling incorporating HCl generated from sea salt shows that in coastal urban regions, this heterogeneous chemistry increases surface-level ozone, a criteria air pollutant, greenhouse gas and source of atmospheric oxidants, and suggests the potential for chlorine atom chemistry to occur indoors where significant concentrations of oxides of nitrogen and HCl coexist.
Journal ArticleDOI
Ionization of N 2 , O 2 , and linear carbon clusters in a strong laser pulse
TL;DR: In this article, the authors studied the multiphoton ionization of linear molecules using the strong-field S-matrix approach and found that the signatures of the molecular geometry and the orbital symmetry are clearly marked for diatomic molecules C-2, N-2 and O-2.
Journal ArticleDOI
Similarities among receptor pockets and among compounds: analysis and application to in silico ligand screening.
TL;DR: A new method to evaluate the distances and similarities between receptor pockets or chemical compounds based on a multi-receptor versus multi-ligand docking affinity matrix was developed, and it was demonstrated that this method achieves a high hit ratio, as compared to that of a uniform sampling.
Journal ArticleDOI
Theoretical studies of intersystem crossing effects in the O+H2 reaction
TL;DR: In this paper, a general procedure for studying intersystem crossing effects in bimolecular chemical reactions was presented, along with an application of this to the O+H2 reaction.
Journal ArticleDOI
Elastic scattering and charge transfer in slow collisions: isotopes of H and H+ colliding with isotopes of H and with He
TL;DR: Differential and integral cross sections are calculated in the centre of mass energy range 0.1-100 eV for elastic scattering of protons (H+, D+, T+) by helium and of symmetric combinations of hydrogen atoms (H, D, T) by hydrogen atoms as mentioned in this paper.
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.
Journal ArticleDOI
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.