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Guidelines for presentation of methodological choices in the publication of computational results B. Semiempirical electronic structure calculations

机译:在计算结果公布中介绍方法选择的指南B.半经验电子结构计算

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摘要

Guidelines are presented to assist authors in preparing manuscripts that describe the results of semiempirical computations. These guidelines are not intended to recommend how semiempirical calculations should be done, but rather to ensure that the reader can have a clear understanding of what actually was done. They are written in a form to facilitate reprinting in original research journals and as information sheets that can be distributed to authors and reviewers.
机译:提供了指导方针以帮助作者准备描述半经验计算结果的手稿。这些指南并非旨在建议应如何进行半经验计算,而是确保读者可以对实际操作有一个清晰的了解。它们以便于在原始研究期刊上重印的形式以及可以分发给作者和审阅者的信息表的形式编写。

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