The following table is printed at the end of the output:
RESULTS METHOD STATE S ENERGY DIPX DIPY DIPZ CASSCF 1.2 0.5 -75.41331789 0.0 0.0 0.67158730 CASSCF 1.3 0.5 -75.41331789 0.0 0.0 0.67158730 CASSCF 1.1 0.5 -75.24125256 0.0 0.0 0.69975340 MRCI 1.2 0.5 -75.55518444 0.0 0.0 0.66457191 MRCI+D 1.2 0.5 -75.56014871 0.0 0.0 0.66457191 MRCI+P 1.2 0.5 -75.55853208 0.0 0.0 0.66457191 MRCI 1.3 0.5 -75.55518444 0.0 0.0 0.66457191 MRCI+D 1.3 0.5 -75.56014871 0.0 0.0 0.66457191 MRCI+P 1.3 0.5 -75.55853208 0.0 0.0 0.66457191 MRCI 1.1 0.5 -75.39442202 0.0 0.0 0.70484623 MRCI+D 1.1 0.5 -75.40040680 0.0 0.0 0.70484623 MRCI+P 1.1 0.5 -75.39846312 0.0 0.0 0.70484623
This calculation performs MRCI calculations for both and
. The procedure is
not clever enough to recognize that they are degenerate. However, one can easily modify
the input to eliminate this drawback.
This produces
RESULTS METHOD STATE S ENERGY DIPX DIPY DIPZ CASSCF 1.2 0.5 -75.41331789 0.0 0.0 0.67158730 CASSCF 1.3 0.5 -75.41331789 0.0 0.0 0.67158730 CASSCF 1.1 0.5 -75.24125256 0.0 0.0 0.69975340 MRCI 1.2 0.5 -75.55518444 0.0 0.0 0.66457191 MRCI+D 1.2 0.5 -75.56014871 0.0 0.0 0.66457191 MRCI+P 1.2 0.5 -75.55853208 0.0 0.0 0.66457191 MRCI 1.1 0.5 -75.39442202 0.0 0.0 0.70484623 MRCI+D 1.1 0.5 -75.40040680 0.0 0.0 0.70484623 MRCI+P 1.1 0.5 -75.39846312 0.0 0.0 0.70484623
You may want to extend the active space to include the orbitals. This can
be achieved by setting the variable OCC.
For accurate calculations of the electronic transition moment, also the orbitals
contribute significantly. These are in symmetry 1 (
) and 4 (
).
In order to force the
orbital to become the
, we must use the SYM directive
in the SCF calculation. Since it is not possible to insert this into the procedure, we must
write the SCF input explicitly.
Note that this calculation is quite expensive!
P.J. Knowles and H.-J. Werner