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Theoretical and Computational Chemistry

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Uğur Bozkaya

4 results in Authors: Uğur Bozkaya

Theoretical and Computational Chemistry

Linear-Scaling Systematic Molecular Fragmentation Approach for High-Level Coupled-Cluster Methods: Coupled-Cluster Meets Macromolecules

Uğur Bozkaya, Betül Ermiş

Version 2 posted 27 July 2020

517

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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

Molint 1.0: An Application Programming Interface Framework for the Computation of Molecular Integrals and Their First Derivatives for the Density-Fitted Methods

Version 1 posted 25 August 2020

306

Downloads

Theoretical and Computational Chemistry

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

Daniel Smith, Lori Burns, Andrew Simmonett, Robert Parrish, Matthew Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew James, Susi Lehtola, Jonathon Misiewicz, Maximilian Scheurer, Robert Shaw, Jeffrey Schriber, Yi Xie, Zachary Glick, Dominic Sirianni, Joseph O'Brien, Jonathan Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin Pritchard, Bernard Brooks, Henry Schaefer, Alexander Sokolov, Konrad Patkowski, Eugene DePrince, Ugur Bozkaya, Rollin King, Francesco Evangelista, Justin Turney, Thomas Crawford, David Sherrill

Version 1 posted 05 March 2020

1,667

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3

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