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Communication: Smoothing out excited-state dynamics: analytical gradients for dynamically weighted complete active space self-consistent field

Glover, W J

The Journal of chemical physics, 2014-11, Vol.141 (17), p.171102-171102 [Periódico revisado por pares]

United States: American Institute of Physics

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  • Título:
    Communication: Smoothing out excited-state dynamics: analytical gradients for dynamically weighted complete active space self-consistent field
  • Autor: Glover, W J
  • Assuntos: Dynamic tests ; Electronic structure ; Molecular dynamics ; Molecular Dynamics Simulation ; Molecular structure ; Potential energy ; Quantum Theory ; Weight
  • É parte de: The Journal of chemical physics, 2014-11, Vol.141 (17), p.171102-171102
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
    USDOE
    AC02-76SF00515
  • Descrição: State averaged complete active space self-consistent field (SA-CASSCF) is a workhorse for determining the excited-state electronic structure of molecules, particularly for states with multireference character; however, the method suffers from known issues that have prevented its wider adoption. One issue is the presence of discontinuities in potential energy surfaces when a state that is not included in the state averaging crosses with one that is. In this communication I introduce a new dynamical weight with spline (DWS) scheme that mimics SA-CASSCF while removing energy discontinuities due to unweighted state crossings. In addition, analytical gradients for DWS-CASSCF (and other dynamically weighted schemes) are derived for the first time, enabling energy-conserving excited-state ab initio molecular dynamics in instances where SA-CASSCF fails.
  • Editor: United States: American Institute of Physics
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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