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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A Molecular Energy Decomposition Scheme for Atoms in Molecules.
TL;DR: An exact energy partition method based on a physically sound decomposition of the nondiagonal first-order and diagonal second-order density matrices put forward by Li and Parr is presented and is applicable on quite general wave functions.
Journal ArticleDOI
Optimization of quantum Monte Carlo wave functions by energy minimization
Julien Toulouse,Cyrus Umrigar +1 more
TL;DR: It is observed for the C2 molecule studied here, and for other systems the authors have studied, that as more parameters in the trial wave functions are optimized, the diffusion Monte Carlo total energy improvesMonotonically, implying that the nodal hypersurface also improves monotonically.
Journal ArticleDOI
Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns
TL;DR: The theory behind the currently popular variational and perturbation based methods is examined from the point of view of biochemical applications and the chemical relevance of energy components produced by these methods are compared and discussed.
Journal ArticleDOI
Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes
Wei Chen,Mark S. Gordon +1 more
TL;DR: In this article, two algorithms for many-body interaction energy decomposition within the Hartree−Fock approximation are presented, which are extensions of the two-body Kitaura−Morokuma (KM) analysis and the reduced variational space self-consistent field (RVS SCF) method, decompose the interaction energy into electrostatic, exchange, polarization, and charge transfer components.
Journal ArticleDOI
Time-dependent multiconfiguration theory for electronic dynamics of molecules in an intense laser field
Tsuyoshi Kato,Hirohiko Kono +1 more
TL;DR: In this paper, a multiconfiguration theory for electronic dynamics of molecules in an intense laser field is developed based on the Dirac-Frenkel time-dependent variational principle.
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.
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.