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Books > Science & Mathematics > Chemistry > Physical chemistry
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Complete Guide To The Fragment Molecular Orbital Method In Gamess: From One Atom To A Million, At Your Service (Hardcover)
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Complete Guide To The Fragment Molecular Orbital Method In Gamess: From One Atom To A Million, At Your Service (Hardcover)
Expected to ship within 10 - 15 working days
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The fragment molecular orbital (FMO) method is a fast
linear-scaling quantum-mechanical method employed by chemists and
physicists all over the world. It provides a wealth of properties
of fragments from quantum-chemical calculations, a bottomless
treasure pit for data mining and machine learning. However, there
is no user-friendly description of its usage in the widely employed
quantum-chemical open-source software GAMESS, nor is there any book
covering the usage of GAMESS in general. This leaves very many
interested users to their own devices to get through a variety of
problems with very cryptic descriptions of keywords in the program
manual and no guide whatsoever as to what options should be set for
particular scientific tasks. This book is the panacea to many
frustrations.The main focus of the book is to build 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.
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