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Physical Chemistry

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Theoretical and Computational Chemistry

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CCSD

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5 results in Keywords: CCSD

Theoretical and Computational Chemistry

Origin Invariant Full Optical Rotation Tensor in the Length Dipole Gauge without London Atomic Orbitals

Version 1 posted 08 April 2021

194

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1

Citations

Theoretical and Computational Chemistry

Dynamical Electron Correlation Within Hartree-Fock Limitation

Version 1 posted 31 August 2017

981

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Physical Chemistry

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods

Balázs Kozma, Attila Tajti, Baptiste Demoulin, Róbert Izsák, Marcel Nooijen, Péter Szalay

Version 1 posted 18 February 2020

593

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1

Citations

Theoretical and Computational Chemistry

Exploring Alternate Methods to High-Level Vibrational Correction Calculations of NMR Spin-Spin Coupling Constants

Ronan Gleeson, Patrick A. Aggelund, Frederik C. Østergaard, Kasper F. Schaltz, Stephan P. A. Sauer

Version 1 posted 02 November 2023

112

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Physical Chemistry

Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC(2) models

Ahmed Shaalan Alag, Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version 2 posted 29 September 2022

242

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