Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2)

Alireza Marefat Khah; Sarah Karbalaei Khani; Christof Hättig

doi:10.1021/acs.jctc.8b00396

Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2)

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00396 ◽

2018 ◽

Vol 14 (9) ◽

pp. 4640-4650 ◽

Cited By ~ 7

Author(s):

Alireza Marefat Khah ◽

Sarah Karbalaei Khani ◽

Christof Hättig

Keyword(s):

Excited State ◽

Second Order ◽

Polarization Propagator ◽

Order Algebraic

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Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c00839 ◽

2021 ◽

pp. 5132-5137

Author(s):

Mikael Scott ◽

Dirk R. Rehn ◽

Patrick Norman ◽

Andreas Dreuw

Keyword(s):

Excited State ◽

Ab Initio ◽

Circular Dichroism Spectra ◽

Third Order ◽

Electronic Circular Dichroism ◽

Polarization Propagator ◽

The Third ◽

Construction Scheme ◽

Order Algebraic ◽

Circular Dichroïsm

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Quantum Monte Carlo formulation of the second order algebraic diagramatic construction: towards a massively parallel correlated excited state method

The Journal of Chemical Physics ◽

10.1063/5.0071091 ◽

2022 ◽

Author(s):

Adem Halil Kulahlioglu ◽

Dirk Robert Rehn ◽

Andreas Dreuw

Keyword(s):

Monte Carlo ◽

Excited State ◽

Quantum Monte Carlo ◽

Second Order ◽

Massively Parallel ◽

Order Algebraic ◽

State Method

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The computation of Karplus equation coefficients and their components using self-consistent field and second-order polarization propagator methods

Molecular Physics ◽

10.1080/00268970010000999 ◽

2000 ◽

Vol 98 (23) ◽

pp. 1981-1990 ◽

Cited By ~ 1

Author(s):

Martin Grayson, Stephan P. A. Sauer

Keyword(s):

Second Order ◽

Karplus Equation ◽

Polarization Propagator ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Improved convergence of Hartree–Fock style excited-state wavefunctions using second-order optimisation with an exact Hessian

Theoretical Chemistry Accounts ◽

10.1007/s00214-013-1400-6 ◽

2013 ◽

Vol 132 (11) ◽

Cited By ~ 3

Author(s):

Gareth W. Richings ◽

Peter B. Karadakov

Keyword(s):

Excited State ◽

Second Order ◽

Hartree Fock ◽

State Wavefunctions

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Second-Order Algebraic Surfaces and Two Image Photometric Stereo

Computer Vision and Graphics - Lecture Notes in Computer Science ◽

10.1007/978-3-030-00692-1_21 ◽

2018 ◽

pp. 234-247 ◽

Cited By ~ 1

Author(s):

Ryszard Kozera ◽

Alexander Prokopenya

Keyword(s):

Photometric Stereo ◽

Second Order ◽

Algebraic Surfaces ◽

Order Algebraic

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Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding

The Journal of Chemical Physics ◽

10.1063/5.0002851 ◽

2020 ◽

Vol 152 (17) ◽

pp. 174109 ◽

Cited By ~ 1

Author(s):

Jing Liu ◽

Christof Hättig ◽

Sebastian Höfener

Keyword(s):

Second Order ◽

Construction Scheme ◽

Order Algebraic

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Higher RPA and second-order polarization propagator calculations of coupling constants in acetylene

Chemical Physics ◽

10.1016/0301-0104(86)80154-9 ◽

1986 ◽

Vol 104 (1) ◽

pp. 67-72 ◽

Cited By ~ 20

Author(s):

Jan Geertsen ◽

Jens Oddershede

Keyword(s):

Second Order ◽

Coupling Constants ◽

Polarization Propagator

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On the growth of meromorphic and entire solutions of second-order algebraic differential equations

Annali di Matematica Pura ed Applicata (1923 -) ◽

10.1007/bf02505952 ◽

2001 ◽

Vol 179 (1) ◽

pp. 149-158 ◽

Cited By ~ 5

Author(s):

Liang-Wen Liao ◽

Chung-Chun Yang

Keyword(s):

Differential Equations ◽

Second Order ◽

Entire Solutions ◽

Algebraic Differential Equations ◽

Order Algebraic

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Chapter 12 Second order algebraic differential equations

Nevanlinna Theory and Complex Differential Equations ◽

10.1515/9783110863147.248 ◽

1993 ◽

Keyword(s):

Differential Equations ◽

Second Order ◽

Algebraic Differential Equations ◽

Order Algebraic

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Electronically excited state geometries and vibrational frequencies calculated using the algebraic diagrammatic construction scheme for the polarization propagator

Chemical Physics Letters ◽

10.1016/j.cplett.2019.04.038 ◽

2019 ◽

Vol 726 ◽

pp. 62-68

Author(s):

Magnus W.D. Hanson-Heine ◽

Michael W. George ◽

Nicholas A. Besley

Keyword(s):

Excited State ◽

Vibrational Frequencies ◽

Polarization Propagator ◽

Electronically Excited State ◽

Construction Scheme ◽

Electronically Excited

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