(Q58858682)

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Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2

article published in 1998

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Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2 (English)

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Bernd Hartke

1

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Hans-Joachim Werner

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Hans-Joachim Werner

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3

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author name string

Martin Schütz

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2

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publication date

December 1998

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published in

Chemical Physics

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volume

239

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issue

1-3

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page(s)

561-572

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cites work

Pseudorotation in Water Trimer Isotopomers Using Terahertz Laser Spectroscopy

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Terahertz Laser Vibration−Rotation Tunneling Spectroscopy of the Water Tetramer

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Characterization of a cage form of the water hexamer

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Unified Approach for Molecular Dynamics and Density-Functional Theory

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Spin eigenstate-dependent Hartree—Fock molecular dynamics

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Ab initio molecular dynamics with correlated molecular wave functions: Generalized valence bond molecular dynamics and simulated annealing

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Global geometry optimization of clusters guided by N-dependent model potentials

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Global geometry optimization of small silicon clusters at the level of density functional theory

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Local treatment of electron correlation in coupled cluster theory

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Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n,n= 2−4

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Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory

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Global geometry optimization of clusters using genetic algorithms

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Global geometry optimization of clusters using a growth strategy optimized by a genetic algorithm

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Global geometry optimization of (Ar)n and B(Ar)n clusters using a modified genetic algorithm

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Molecular geometry optimization with a genetic algorithm.

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

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Theoretical study of the water pentamer

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Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

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10.1016/S0301-0104(98)00322-X

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(Q58858682)

Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2

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