COUPLED-CLUSTER APPROACH TO MOLECULAR-STRUCTURE AND SPECTRA - A STEP TOWARD PREDICTIVE QUANTUM-CHEMISTRY
COUPLED-CLUSTER APPROACH TO MOLECULAR-STRUCTURE AND SPECTRA - A STEP TOWARD PREDICTIVE QUANTUM-CHEMISTRY
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DOI：
10.1021/j100342a008
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发表时间：
1989-03-09
影响因子：
--
通讯作者：
BARTLETT, RJ
中科院分区：
文献类型：
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作者：
BARTLETT, RJ
从头算量子化学的目标之一是具有预测性。预测量子化学需要非常准确地包含电子关联的基本效应。耦合簇理论提供了一种新颖、优雅的关联方法，在过去十年中对该领域产生了巨大影响，并且注定在未来变得越来越重要。这项调查评估了这一发展，提供了各种说明性应用，并强调了多电子簇理论中出现的一些新概念。
One goal of ab initio quantumchemistry is to be predictive. Predictive quantum chemistry requires a very accurate inclusion of the essential effects of electron correlation. Coupled-cluster theory offers a novel, elegant approach for correlation that has had a dramatic impact on the field in the past decade and is destined to have increasing importance in the future. This survey assesses that development, provides a variety of illustrative applications, and emphasizes some of the new concepts that emerge from many-electron cluster theory.