Rehn Dirk R, Fink Andreas, Dempwolff Adrian L, Dreuw Andreas
Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
J Phys Chem A. 2024 Oct 10;128(40):8795-8802. doi: 10.1021/acs.jpca.4c04435. Epub 2024 Sep 25.
The derivation and implementation of analytical gradients for methods based on the non-Dyson algebraic diagrammatic construction for the electron propagator, IP-ADC and EA-ADC, up to the third order is presented. Using nuclear gradients, ground-state equilibrium structures for small open-shell systems are calculated. In addition, we investigated the performance of IP/EA-ADC methods for the calculation of adiabatic ionization potentials and electron affinities for medium-sized organic molecules.
本文介绍了基于电子传播子的非戴森代数图解构造方法（IP-ADC和EA-ADC）直至三阶的解析梯度的推导与实现。利用核梯度计算了小开壳层体系的基态平衡结构。此外，我们还研究了IP/EA-ADC方法在计算中等大小有机分子的绝热电离势和电子亲和能方面的性能。
