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equation of motion coupled cluster

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5 results in Keywords: equation of motion coupled cluster

Theoretical and Computational Chemistry

General Framework for Calculating Spin–orbit Couplings Using Spinless One-Particle Density Matrices: Theory and Application to the Equation-of-Motion Coupled-Cluster Wave Functions

Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov

Version 1 posted 03 May 2019

515

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Theoretical and Computational Chemistry

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

Marta L. Vidal, Xintian Feng, Evgeny Epifanovsky, Anna Krylov, Sonia Coriani

Version 3 posted 15 February 2019

1,242

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Theoretical and Computational Chemistry

Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

Marta L. Vidal, Anna Krylov, Sonia Coriani

Version 2 posted 02 October 2019

1,021

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1

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Physical Chemistry

Photoswitching molecules functionalized with optical cycling centers provide a novel platform for studying chemical transformations in ultracold molecules

Paweł Wójcik, Taras Khvorost, Guanming Lao, Guozhu Zhu, Antonio Macias Jr, Justin Caram, Wesley Campbell, Miguel García-Garibay, Eric Hudson, Anastassia Alexandrova, Anna Krylov

Version 1 posted 19 September 2024

132

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Physical Chemistry

Dissociative Electron Attachment in C2H via Electronic Resonances

Sahil Gulania, Anna Krylov

Version 1 posted 01 June 2021

190

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