Computational Chemistry: The Exciting Opportunities and the Boring Details,Israel Journal of Chemistry

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Computational Chemistry: The Exciting Opportunities and the Boring Details
Israel Journal of Chemistry ( IF 2.3 ) Pub Date : 2021-06-14 , DOI: 10.1002/ijch.202100027
Frank Jensen ₁

Affiliation

Computational chemistry has emerged as a sub-field in science over the last five decades, not at least due to the amazing increase in computational resources. Equally important, however, is the continuing developments of theoretical methods and in software technology. The refinement of theoretical models moves forward at a steady pace, but at times takes a radical turn in new directions. Computational chemistry methods are now integrated elements in many research fields and are routine tools for non-experts. The plethora of different models, however, forms a bewildering jungle of choices, often resulting in practitioners defaulting to the tried and true. The present contribution contains some personal reflections on the development of computational chemistry methods over the last four decades, with special focus on the development of basis sets and density functional methods.

中文翻译：

计算化学：令人兴奋的机会和无聊的细节

在过去的五年里，计算化学已经成为科学的一个子领域，至少是由于计算资源的惊人增长。然而，同样重要的是理论方法和软件技术的不断发展。理论模型的细化稳步推进，但有时会在新的方向上发生根本性的转变。计算化学方法现在是许多研究领域的集成元素，并且是非专家的常规工具。然而，过多的不同模式形成了一个令人眼花缭乱的选择丛林，往往导致从业者默认尝试和真实。目前的贡献包含对过去四年来计算化学方法发展的一些个人思考，

更新日期：2021-06-14

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