[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.