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- W4328127921 abstract "We derive and implement the necessary equations for solving a dynamically weighted, state-averaged constrained CASSCF(2,2) wavefunction describing a molecule on a metal surface. We show that a partial constraint is far more robust than a full constraint. We further calculate the system-bath electronic couplings that arise because, near a metal, there is a continuum (rather than discrete) number of electronic states. This approach should be very useful for simulating heterogeneous electron transfer going forward." @default.
- W4328127921 created "2023-03-22" @default.
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- W4328127921 date "2023-03-21" @default.
- W4328127921 modified "2023-09-27" @default.
- W4328127921 title "A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces Within the Anderson-Holstein Model" @default.
- W4328127921 doi "https://doi.org/10.26434/chemrxiv-2023-n3lh0" @default.
- W4328127921 hasPublicationYear "2023" @default.
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