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Woojin Park edited this page Apr 22, 2025 · 4 revisions

[TDHF]: Time-Dependent Hartree-Fock (TDHF) Options for THDF, TDDFT, SF-TDDFT and MRSF-TDDFT Theories

[TDHF] Defaults
Keyword Default Description
type rpa Type of TDHF calculation.
maxit 50 Maximum number of Davidson iterations.
maxit_zv 50 Maximum number of Z-vector iterations.
multiplicity 1 (Singlet) Spin multiplicity.
conv 1.0e-6 Convergence criteria for Davidson.
nstate 1 Number of states to compute.
zvconv 1.0e-6 Convergence criteria for Z-vector.
nvdav 50 Number of Davidson vectors.
tlf 2 TLF method.
hfscale -1.0 Exact exchange scale factor.
cam_flag False Enables CAM functional.
cam_alpha -1.0 Alpha parameter for CAM.
cam_beta -1.0 Beta parameter for CAM.
cam_mu -1.0 Mu parameter for CAM.
spc_coco 1.0 Spin-pair coupling parameter for closed and open virtual MOs (MRSF).
spc_ovov -1.0 Spin-pair coupling parameter for open virtual MOs (MRSF).
spc_coov -1.0 Spin-pair coupling parameter for closed and open virtual MOs (MRSF).
conf_threshold 5.0e-2 Threshold for printing important configurations.
ixcore -1 Array of occupied MO indices that are included in the excitation during MRSF-TDDFT calculation. Only the elements of ixcore are allowed in the excitation from closed shell to open and virtual orbitals. For example, ixcore=1 allows the transition from MO1 to open and virtual space.
[TDHF] Details The **tdhf** section handles time-dependent calculations.
  • type: Choose the type of time-dependent wavefunction.
    • Options:
      • rpa: Use Random Phase Approximation. (Default)
      • tda: Use Tam-Dancoff Approximation.
      • sf: Use Spin-Flip.
      • mrsf: Use Mixed-Reference Spin-Flip.
  • maxit: Set the maximum number of CI iterations.
    • Default: 50
  • multiplicity: Set the multiplicity of the response state.
    • Default: 1 (Singlet)
    • 3 (Triplet) and 5 (Quintet) can be chosen for MRSF-TDDFT
  • conv: Set the energy convergence criteria for the response state.
    • Default: 1.0e-6
  • nstate: Set the number of response states to compute.
    • Default: 1
  • zvconv: Set the convergence criteria for Z-vector calculation.
    • Default: 1.0e-10
  • nvdav: Set the dimension of the Davidson subspace.
    • Default: 50

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