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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Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen
Yao Yuan Chuang,Mala L. Radhakrishnan,Patton L. Fast,Christopher J. Cramer,Donald G. Truhlar +4 more
TL;DR: In this paper, the rate constant for the reaction H + CH3OH → H2 + CH2OH both in the gas phase and in aqueous solution at 298 K was calculated.
Journal ArticleDOI
Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Hartree-Fock static longitudinal hyperpolarizability of polyacetylene
TL;DR: In this article, a comprehensive ab initio treatment for the nonlinear optical properties of conjugated polymers is presented, and the infinite chain value in polyacetylene is determined with an accuracy similar to that achieved for small molecules.
Journal ArticleDOI
Extensive generalization of renormalized coupled-cluster methods.
Karol Kowalski,Piotr Piecuch +1 more
TL;DR: Different types of CR-CC approximations are proposed, termed the locally renormalized (LR) CCSD(T) and CCSd(TQ) methods, which become rigorously size extensive if the orbitals are localized on nointeracting fragments and the numerator-denominator-connected MMCC expansion.
Journal ArticleDOI
Structural basis for a six nucleotide genetic alphabet.
Millie M. Georgiadis,Millie M. Georgiadis,Isha Singh,Whitney F. Kellett,Shuichi Hoshika,Steven A. Benner,Nigel G. J. Richards +6 more
TL;DR: In this article, crystal structures of 16-mer duplexes with two nonstandard nucleobases (Z, 6-amino-5-nitro-2(1H)-pyridone and P, 2aminoimidazo[1,2-a]-1,3,5-triazin-4(8H)one) were designed to form a Z:P pair with a standard edge on the Watson-Crick geometry, but joined by rearranged hydrogen bond donor and acceptor groups.
Journal ArticleDOI
Cavity size in reaction field theory
Chang-Guo Zhan,Daniel M. Chipman +1 more
TL;DR: In this article, the optimum size of the cavity accommodating a solute in the reaction field theory of solvation is considered by empirical calibration of the results of electronic structure calculations against experiment, and the best overall agreement with experiment is obtained with a cavity size corresponding to the 0.001 a.u. contour.
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.