Computational Chemistry Comparison and Benchmark Database
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Computational Chemistry Comparison and Benchmark Database
Computational Chemistry Comparison and Benchmark Database
This note covers the following topics:
Experimental data, Calculated data, Data comparisons, Cost comparisons, Input
and output files, Geometries, Vibrations, Reaction data, Entropy data,
Bibliographic data, Ion data, Bad calculations, Index of properties and H-bond
dimers.
Author(s): U.S. Secretary of Commerce on
behalf of the United States of America
This note
describes the following topics: Many-electron wave functions, Exact and
approximate wave functions, Molecular integral evaluation, Second quantization,
Hartree–Fock theory, Configuration interaction, Description of dynamical
correlation, Performance of the electronic-structure models.
This
note covers the following topics: Protein Structure and Dynamics, Statistical
Mechanics of Proteins, Steered Molecular Dynamics of Proteins, Simulating
Membrane Channels, Quantum Chemistry of Proteins, Parameters for Classical Force
Fields, Bioinformatics of Proteins, Simulation of Lipids and Modeling Large
Systems.
Author(s): University Of Illinois At Urbana-champaign
This note describes the following topics: Theoretical
background of computational chemistry, How to do a computational research
project (lab), Potential Energy Surface, Molecular Schrodinger equation, Dirac’s
sea of electrons, Born-Oppenheimer Approximation, Variational Principle,
Hartree-Fock Self-Consistent Field (SCF) Method.
Author(s): The School of Chemistry, Faculty of Exact Sciences, Tel Aviv
University, Israel
This note covers the following topics:
Experimental data, Calculated data, Data comparisons, Cost comparisons, Input
and output files, Geometries, Vibrations, Reaction data, Entropy data,
Bibliographic data, Ion data, Bad calculations, Index of properties and H-bond
dimers.
Author(s): U.S. Secretary of Commerce on
behalf of the United States of America