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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Many-Body Effects in Systems of Peptide Hydrogen-Bonded Networks and Their Contributions to Ligand Binding: A Comparison of the Performances of DFT and Polarizable Molecular Mechanics
TL;DR: In this paper, the stabilization energies of the complexes formed between formate or water and a linear array of n = 2−5 N-methylformamide (NMF) molecules were computed.
Journal ArticleDOI
The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR–Ligand Interactions
Alexander Heifetz,Ewa I. Chudyk,Laura Jane Gleave,Matteo Aldeghi,Vadim Cherezov,Vadim Cherezov,Dmitri G. Fedorov,Philip C. Biggin,Michael J. Bodkin +8 more
TL;DR: This work reveals key interactions that are often omitted from structure-based descriptions, including hydrophobic interactions, nonclassical hydrogen bonds, and the involvement of backbone atoms, in receptor-ligand interactions.
Journal ArticleDOI
New Version of the Theoretical Databank of Transferable Aspherical Pseudoatoms, UBDB2011--towards Nucleic Acid Modelling
TL;DR: This study shows that on the basis of the UBDB2011 databank electrostatic interaction energies can be estimated and structure refinements carried out, however, some method limitations are apparent.
Journal ArticleDOI
Solvation of Sodium Chloride: An Effective Fragment Study of NaCl(H2O)n
TL;DR: In this paper, the Boltzmann-averaged NaCl bond distance increases from 2.397 to 3.167 A, the Mulliken charges increase to ± 0.98, and the Boltzman-averaging NaCl stretching frequency decreases from 359 to 94 cm-1.
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Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Effect of electron correlation on the static longitudinal hyperpolarizability of polyacetylene
TL;DR: In this paper, the finite oligomer method for computing nonlinear optical properties of conjugated polymers was used to determine hyperpolarizability of polyacetylene polymers.
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.