Dear all,
I'm trying to calculate Spin-Orbit Coupling between S1 and T1 states at either the CC2 or ADC(2) level.
In the control file I type:
$ricc2
cc2
$laplace
conv=6
$excitations
irrep=a nexc=1 multiplicity=1
irrep=a nexc=1 multiplicity=3
tmexc operators=(diplen,soc) freq=0.0d0 istates=(a{1} 1) fstates=(a{3} 1)
but it doesn't yield the desired type of calculations.
does anyone has some experience with this type of calculations?
Ofer.