Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework-Reference-Cited by-同舟云学术

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Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework

Published:2021-07-28 Issue:4 Volume:155 Page:044106
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Brumboiu Iulia Emilia¹²^ORCID,Rehn Dirk R.³^ORCID,Dreuw Andreas³^ORCID,Rhee Young Min⁴^ORCID,Norman Patrick²^ORCID

Affiliation:

1. Department of Chemistry, Pohang University of Science and Technology (POSTECH), 37673 Pohang, Republic of Korea

2. Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology, 10691 Stockholm, Sweden

3. Interdisciplinary Center for Scientific Computing, Heidelberg University, 69120 Heidelberg, Germany

4. Department of Chemistry, Korea Advanced Institute of Science and Technology, 34141 Daejeon, Republic of Korea

Funder

Vetenskapsrådet

National Research Foundation of Korea

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0058221

Reference67 articles.

1. Lagrangian approach to molecular vibrational Raman intensities using time-dependent hybrid density functional theory

2. Adiabatic time-dependent density functional methods for excited state properties

3. Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions

4. Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)

5. Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory

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1. Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree−Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP);Journal of Chemical Theory and Computation;2024-08-06

2. Evaluating the Impact of the Tamm–Dancoff Approximation on X-ray Spectrum Calculations;Journal of Chemical Theory and Computation;2024-02-22

3. Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations;Journal of Chemical Theory and Computation;2023-05-03

4. Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations;J CHEM THEORY COMPUT;2023

5. Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations;Journal of Chemical Theory and Computation;2023-02-01

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