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Organometallic Chemistry

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Theoretical and Computational Chemistry

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coupled-cluster

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5 results in Keywords: coupled-cluster

Organometallic Chemistry

Structure of Electronically Reduced N-Donor Bidentate Ligands and Their Heteroleptic Four-Coordinate Zinc Complexes: A Survey of DFT Results

Madanakrishna Katari, Duncan Carmichael, Denis Jacquemin, Gilles Frison

Version 1 posted 21 December 2018

521

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Theoretical and Computational Chemistry

Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation

Uğur Bozkaya, Aslı Ünal, Yavuz Alagöz

Version 2 posted 01 December 2020

617

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Theoretical and Computational Chemistry

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

Josefine Hvarregaard Andersen, Christof Hättig, Sonia Coriani, Petr Stepanek

Version 1 posted 31 May 2023

77

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Theoretical and Computational Chemistry

Probing the Basis Set Limit for Thermochemical Contributions of Inner-Shell Correlation: Balance of Core-Core and Core-Valence Contributions

Nitai Sylvetsky, Gershom Martin

Version 1 posted 30 April 2018

486

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Theoretical and Computational Chemistry

An efficient protocol for computing MCD spectra in a broad frequency range combining resonant and damped CC2 quadratic response theory

Josefine H. Andersen, Sonia Coriani, Christof Hättig

Version 1 posted 24 May 2023

115

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1

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