Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order

被引：1
|
作者：
Rehn, Dirk R. [1 ]
Fink, Andreas [1 ]
Dempwolff, Adrian L. [1 ]
Dreuw, Andreas [1 ]
机构：
[1] Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2024年 / 128卷 / 40期
关键词：
COUPLED-CLUSTER METHOD; AROMATIC-HYDROCARBONS; ENERGY DERIVATIVES; CATALYZED BINDING; BASIS-SETS; CONSTANTS; FORCES;
D O I：
10.1021/acs.jpca.4c04435
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：8795 / 8802
页数：8
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