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Theoretical and Computational Chemistry

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geometry optimizations

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2 results in Keywords: geometry optimizations

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

196

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Theoretical and Computational Chemistry

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 23 January 2019

1,339

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