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Forte: A Suite of Advanced Multireference Quantum Chemistry Methods

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arxiv 2405.10197 v1 pith:FZTYREVA submitted 2024-05-16 physics.chem-ph

Francesco A. Evangelista , Chenyang Li , Prakash Verma , Kevin P. Hannon , Jeffrey B. Schriber , Tianyuan Zhang , Chenxi Cai , Shuhe Wang
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Nan He Nicholas H. Stair Meng Huang Renke Huang Jonathon P. Misiewicz Shuhang Li Kevin Marin Zijun Zhao Lori A. Burns
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classification physics.chem-ph
keywords fortemethodsmultireferenceadvancedapplicationsarchitecturecapabilitieschemistry
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Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the capabilities of Forte, its software architecture, and examples of applications enabled by the methods it implements.

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  1. MetaWave: A Platform for Unified Implementation of Nonrelativistic and Relativistic Wavefunctions

    physics.chem-ph 2025-01 conditional novelty 6.0 of 10

    MetaWave decouples Hamiltonian, wavefunction, and parallelization via C++ templates to enable a single codebase for nonrelativistic and relativistic selected-CI methods.

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