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Theoretical and Computational Chemistry

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analytic gradients

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2 results in Keywords: analytic gradients

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

752

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Theoretical and Computational Chemistry

Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces

Jozsef Csoka, Bence Hegely, Peter Nagy, Mihaly Kallay

Version 1 posted 23 February 2024

257

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