Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Theory: Formulation for Excited-State Electronic Structure Calculations and Some Pilot Applications

机译：对Fock-Space多参考耦合簇理论的约束变分响应：激发态电子结构计算的公式和一些试验应用

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Fock-space (FS) multi-reference (MR) coupled-cluster (CC) method has emerged as compact tool to account for electronic structure of open-shell systems and molecules in low-lying excited states. Development of linear response (LR) has been one of the challenging problems in FSMRCC due to multiple-root nature of effective Hamiltonian. The recently developed constrained variational approach (CVA) has opened up a promising tool for efficient evaluation of analytic response properties. In this article, we present formulation of the method for excited state calculations. We discuss the decoupling of equations as a result of spin-adaptation and present some preliminary results for analytical dipole moments and polarizabilities of some molecules in low-lying triplet excited states.

机译：福克空间（FS）多参考（MR）耦合簇（CC）方法已成为一种紧凑的工具，可以解释低空激发态下开壳系统和分子的电子结构。由于有效哈密顿量的多根性质，线性响应（LR）的发展已成为FSMRCC中的难题之一。最近开发的约束变分方法（CVA）为有效评估分析响应特性开辟了有希望的工具。在本文中，我们介绍了用于激发态计算的方法公式。我们讨论了由于自旋适应而导致的方程解耦，并给出了一些分析性偶极矩和一些处于低三重态激发态的分子的极化率的初步结果。

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来源
《International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR)》|2007年|P.337344|共2页
会议地点 Corfu(GR)
作者
Prashant Uday Manohar; Sourav Pal;
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作者单位

Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India;

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原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
CVA; FSMRCC; dipole moment; polarizability; excited states;

机译：CVA; FSMRCC;偶极矩;极化率;激发态;

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1. Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications [J] . Manohar PU, Vaval N, Pal S Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2006,第1a3期

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机译：基于Fock-space多参考耦合簇理论的变分约束响应的一些小自由基的偶极矩和极化率
3. Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions [J] . Kumar Dinesh, Manohar Prashant Uday Chemical Physics Letters . 2019,第期

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4. Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Theory: Formulation for Excited-State Electronic Structure Calculations and Some Pilot Applications [C] . Prashant Uday Manohar, Sourav Pal International Conference of Computational Methods in Sciences and Engineering . 2007

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Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Theory: Formulation for Excited-State Electronic Structure Calculations and Some Pilot Applications

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