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

页码：8795 / 8802

页数：8

共 44 条

[41] Addition by subtraction in coupled cluster theory.: II.: Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function
Musial, Monika
Bartlett, Rodney J.
JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (02):
[42] Left-Eigenstate Completely Renormalized Equation-of-Motion Coupled-Cluster Methods: Review of Key Concepts, Extension to Excited States of Open-Shell Systems, and Comparison With Electron-Attached and Ionized Approaches
Piecuch, Piotr
Gour, Jeffrey R.
Wloch, Marta
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2009, 109 (14) : 3268 - 3304
[43] Geometries and adiabatic excitation energies of the low-lying valence states of CNC, C2N, N3 and NCO studied with the electron-attached and ionized equation-of-motion coupled-cluster methodologies
Hansen, Jared A.
Piecuch, Piotr
Lutz, Jesse J.
Gour, Jeffrey R.
PHYSICA SCRIPTA, 2011, 84 (02)
[44] Low-lying valence excited states of CNC, C2N, N3, and NCO studied using the electron-attached and ionized symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methodologies
Ehara, Masahiro
Gour, Jeffery R.
Piecuch, Piotr
MOLECULAR PHYSICS, 2009, 107 (8-12) : 871 - 880

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