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ZIndo

This method keyword requests an excited state energy calculation using the ZIndo/S method [Ridley73, Ridley76, Bacon79, Zerner80, CorreaDeMello82, Anderson86, Hanson87, Thompson91, Zerner91]. Note that ZIndo calculations must not specify a basis set keyword.

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.” 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.

Window=(m[,n])

The two values specify the starting and ending orbitals to be used. The default is to use all orbitals. A value of zero indicates the first or last orbital, depending on where it is used. If the value for the first orbital is negative (-m), then the highest m orbitals are retained; the value for the last orbital is negative (-n), then the highest n orbitals are frozen. If m is positive and n is omitted, n defaults to 0. If m is negative and n is omitted, then the highest |m| occupied and lowest |m| virtual orbitals are retained.

Energies only. The Density keyword is ignored for ZIndo calculations.

CIS, TD


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