TD
Keyword
Last Update:
9/24/2001
DESCRIPTION
This method keyword requests an excited state energy calculation using the Random Phase Approximation for a time-dependent Hartree-Fock or DFT calculation 395.
TD jobs will also usually include the Density keyword; without options, this keyword causes the population analysis to use the current density rather than its default of the Hartree-Fock density.
The output from a TD calculation is very similar to that of a CIS calculation as described previously.
OPTIONS
Singlets
Solve only for singlet excited states. Only effective for closed-shell systems, for which it is the default.
Triplets
Solve only for triplet excited states. Only effective for closed-shell systems.
50-50
Solve for half triplet and half singlet states. Only effective for closed-shell systems.
Root=N
Specifies the "state of interest," for which the generalized density is to be computed. The default is the first excited state (N=1).
NStates=M
Solve for M states (the default is 3). If 50-50 is requested, NStates gives the number of each type of state for which to solve (i.e., the default is 3 singlets and 3 triplets).
Add=N
Read converged states off the checkpoint file and solve for an additional N states.
AVAILABILITY
Energies using an SCF or DFT method.
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