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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Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
TL;DR: It is demonstrated here that standard density functionals fail to accurately describe interaction energies of charge-transfer complexes not only because of the missing long-range exchange as generally assumed but also as a result of the neglect of weak interactions.
Journal ArticleDOI
An analysis of the 'legal high' mephedrone.
Simon Gibbons,Mire Zloh +1 more
TL;DR: The analysis of the widely consumed synthetic N-methyl-cathinone analogue known as mephedrone and its spectral data and molecular properties indicated that the methyl- cathinones are considerably more hydrophilic than themethyl-amphetamines which may account for the higher doses that are needed to demonstrate similar effects.
Journal ArticleDOI
The Multielectron Ionization Dynamics Underlying Attosecond Strong-Field Spectroscopies
Andrey E. Boguslavskiy,Jochen Mikosch,A. Gijsbertsen,Michael Spanner,Serguei Patchkovskii,Niklas Gador,Marc J. J. Vrakking,Albert Stolow +7 more
TL;DR: A direct method is presented which, independent of theory, experimentally probes the participation of multiple electronic continua in the SFI dynamics of polyatomic molecules, using saturated and unsaturated linear hydrocarbons to show how subcycle SFI of polyatomics can be directly resolved into its distinct electronic-continuum channels by above-threshold ionization photoelectron spectroscopy.
Journal ArticleDOI
Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO2
John A. Keith,Emily A. Carter +1 more
TL;DR: A comparison of calculated acidities and redox potentials indicates that pyridinium cations behave differently than previously thought, and that the electrode surface plays a critical (but still unknown) role in pyrIDinium reduction.
Journal ArticleDOI
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)
TL;DR: The polarizable continuum model (PCM) for the description of solvent effects is combined with the fragment molecular orbital (FMO) method at several levels of theory, using a many‐body expansion of the electron density and the corresponding electrostatic potential, thereby determining solute–solvent interactions.
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.