TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: oferf on October 07, 2019, 10:31:59 AM

Dear all,
I'm trying to calculate SpinOrbit 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.

update:
I can get the transition moments between two excited state by writing:
$ricc2
adc(2)
$laplace
conv=6
$rx2c
$excitations
irrep=a nexc=3 multiplicity=1
irrep=a nexc=4 multiplicity=3
tmexc momdrv istates=all fstates=all operators=(diplen,soc) freq=0.0d0
but the ouput file doesn't show any implementation of the SOC operator.
For transition between singlet and a triplet I get this text in the output file for example:
ADC(2) Transition moments for pair 2 a 3 a
operator left TM right TM Transition Strength
Transition and Operator of different multiplicity.
Transition and Operator of different multiplicity.
Transition and Operator of different multiplicity.
oscillator strength (length gauge) : 0.00000000
the SOC calculation between S1 and T1 (or any other triplet for that matter) is still missing.

This is not yet implemented. It is only available between singlet GS and triplet ES.