Gaussian 03 Online Manual
Last
update: 2 October 2006
ZINDO
This method keyword requests an excited state energy calculation using the ZINDO/S method [112,113,114,115,116,117,118,119,120]. Note that ZINDO calculations must not specify a basis set keyword.
By default, a ZINDO calculation is performed using the ten highest occupied orbitals and the ten lowest virtual orbitals. Use the Window option to define a different orbital set.
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. 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.
