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1.3 Q-Chem Features

1.3.11 New Features in Q-Chem 4.0.1

(December 20, 2021)
  • Remote submission capability in IQmol (A. T. B. Gilbert).

  • Scaled nuclear charge and charge-cage stabilization capabilities (T. Kús and A. I. Krylov; Section 7.10.11).

  • Calculations of excited state properties including transition dipole moments between different excited states in CIS and TDDFT as well as couplings for electron and energy transfer (Z.-Q. You and C.-P. Hsu; Section 10.14).