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Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the

Mads Greisen Højlund1, Alberto Zoccante2, Ove Christiansen1

  • 1Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus C, Denmark.

The Journal of Chemical Physics
|January 8, 2024
PubMed
Summary

We developed a new method for molecular dynamics, orthogonal time-dependent modal vibrational coupled cluster (oTDMVCC), which shows minor errors compared to exact solutions for molecular systems.

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