Spin-adapted coupled-cluster theory for the treatment of low-spin open-shell states

用于处理低自旋开壳态的自旋适应耦合团簇理论

• 批准号: 5412605
• 负责人: Professor Dr. Jürgen Gauß
• 金额: --
• 依托单位: Department Chemie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2003
• 资助国家: 德国
• 起止时间: 2002-12-31 至 2005-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5412605?language=en
• 关键词: Spin; adapted; coupled; cluster; theory

To extend the applicability of coupled-cluster theory in quantum chemical (multi-reference) cases is proposed. The initial focus will be on open-shell singlet states (i.e. biradicals) requiring at least two reference determinants. A spin-adapted scheme is suggested based on the projection of Schrödinger and spin eigenvalue equations onto excited configuration functions. For chemical applications, a computer program will be developed that allows the efficient computation of molecular energies and properties.

为了扩展耦合簇理论在量子化学（多参考）情况下的适用性，提出了建议。最初的重点将是需要至少两个参考行列式的开壳单线态（即双自由基）。基于薛定谔和自旋特征值方程在激发配置函数上的投影，提出了自旋自适应方案。对于化学应用，将开发一种计算机程序，可以有效计算分子能量和性质。