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physics.chem-ph2021
Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry
Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz +4
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use…
physics.chem-ph2021
Flexible ansatz for N-body Configuration Interaction
Taewon David Kim, Ramón Alain Miranda-Quintana, Michael Richer +1
We present a Flexible Ansatz for N-body Configuration Interaction (FANCI) that includes any multideterminant wavefunction. This ansatz is a generalization of the Configuration Inte…