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analytical gradients

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4 results in Keywords: analytical gradients

Theoretical and Computational Chemistry

Multistate, polarizable QM/MM embedding scheme based on the direct reaction field method: Solvatochromic shifts, analytical gradients and optimization of conical intersections in solution

Alexander Humeniuk, William J. Glover

Version 3 posted 02 January 2024

454

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Theoretical and Computational Chemistry

Reduced Scaling Formulation of CASPT2 Analytical Gradients Using the Supporting Subspace Method

Chenchen Song, Jeffrey B. Neaton, Todd J. Martínez

Version 1 posted 29 October 2020

467

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Theoretical and Computational Chemistry

Automated handling of complex chemical structures in Z-matrix coordinates - the chemcoord library

Oskar Weser, Björn Hein-Janke, Ricardo Mata

Version 3 posted 06 December 2022

1,031

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Physical Chemistry

Analytical Gradients for Core-Excited States in the Algebraic Diagrammatic Construction (ADC) Framework

Iulia Emilia Brumboiu, Dirk R. Rehn, Andreas Dreuw, Young Min Rhee, Patrick Norman

Version 1 posted 31 May 2021

247

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