A Density Matrix Renormalization Group Study of the Low-Lying Excited States of a Molybdenum Carbonyl-Nitrosyl Complex,ChemPhysChem

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A Density Matrix Renormalization Group Study of the Low-Lying Excited States of a Molybdenum Carbonyl-Nitrosyl Complex
ChemPhysChem ( IF 2.3 ) Pub Date : 2021-09-08 , DOI: 10.1002/cphc.202100549
Leon Freitag ₁ , Leopold Lindenbauer ₁ , Markus Oppel ₁ , Leticia González _{1,

2}

Affiliation

Picking orbitals. An automatized procedure based on the maximum single-orbital entropy is introduced to select active spaces suitable to describe several electronic excited states simultaneously. The procedure is employed to calculate the low-lying excited states of CpMo(CO)₂NO, a molybdenum complex containing NO and CO ligands, using density matrix renormalization group-self consistent field (DMRG-SCF) theory.

中文翻译：

钼羰基-亚硝酰配合物低位激发态的密度矩阵重正化群研究

选取轨道。引入基于最大单轨道熵的自动化程序来选择适合同时描述多个电子激发态的活性空间。该程序采用密度矩阵重正化群自洽场 (DMRG-SCF) 理论计算 CpMo(CO) ₂ NO（一种含有 NO 和 CO 配体的钼配合物）的低激发态。

更新日期：2021-09-08

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