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Communication: Smoothing out excited-state dynamics: analytical gradients for dynamically weighted complete active

W J Glover1

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A new dynamical weight with spline (DWS) scheme resolves discontinuities in molecular excited-state calculations. This method enables accurate ab initio molecular dynamics for complex electronic structures where standard methods fail.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • State averaged complete active space self-consistent field (SA-CASSCF) is widely used for excited-state electronic structure.
  • SA-CASSCF has limitations, including discontinuities in potential energy surfaces during state crossings.

Purpose of the Study:

  • Introduce a new dynamical weight with spline (DWS) scheme.
  • Address and remove energy discontinuities in excited-state calculations.
  • Enable accurate ab initio molecular dynamics for challenging systems.

Main Methods:

  • Developed a novel dynamical weight with spline (DWS) scheme.
  • Derived analytical gradients for DWS-CASSCF and other dynamically weighted methods.
  • Applied the DWS scheme to mimic SA-CASSCF while resolving discontinuities.

Main Results:

  • The DWS scheme effectively removes energy discontinuities caused by unweighted state crossings.
  • Analytical gradients for DWS-CASSCF were derived for the first time.
  • The new method enables energy-conserving excited-state ab initio molecular dynamics.

Conclusions:

  • The DWS scheme offers a robust alternative to SA-CASSCF for excited-state calculations.
  • This advancement facilitates more reliable molecular dynamics simulations of electronically complex systems.
  • The derived analytical gradients are crucial for accurate dynamics simulations.