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Molecular orbitals.

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Molecular orbitals.

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MOLECULAR ORBITALS --- TABLES --- MOLECULAR ORBITALS --- TABLES

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Molecular orbitals. --- Quantum chemistry.

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"This book builds a solid bridge connecting FMO users to GAMESS, by giving a helpful introduction of various FMO methods as needed for particular problems found in computational chemistry, and describing in detail how to do these simulations and understand the results from the output of the program. The book also covers parallelization strategies for attaining high parallel efficiency in massively parallel computations, and provides means to analyze performance and design a solution for overcoming performance bottlenecks. A special section is devoted to dealing with problems in executing GAMESS, arising from computational environment and user errors. Finally, 14 carefully selected types of applications are discussed in detail, describing the input keywords and explaining where to find the main results in the text-based output"--

Molecular orbitals --- Computational chemistry