Tutorial for Non-Orthogonal Configuration Interaction Fragment Studies Using GronOR

Book · Sun Oct 01 04:00:00 EDT 2023

OSTI ID:2224208

Straatsma, T.P. ^[1]; Broer, R. ^[2]; de Graaf, C. ^[3]

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1. ORNL
2. University of Groningen, The Netherlands
3. Universitat Rovira i Virgili, Tarragona, Spain

A brief tutorial is presented for the GronOR non-orthogonal configuration interaction application illustrating the download and build process, setting up calculations with OpenMolcas and GronOR, and a description of the file structure and input options. An overview of the computational workflow includes the generation of fragment wave functions and integrals with an adapted version of OpenMolcas, running GronOR calculations, and accounting for dynamic correlation corrections. Three end-to-end use cases are provided, representing a molecular dimer, an ion pair, and overlapping molecular fragments.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 2224208
• Country of Publication: United States
• Language: English