Dear all,
I am trying to access transition density matrices (TDMs) between excited states, calculated at the CVS-ADC(2)-x lvl. of theory. I have managed to print the state density matrices and the TDMs between the ground and excited states into the .fchk file by using the following rem section:
$rem
METHOD=CVS-ADC(2)-x
BASIS=6-31G
ADC_CVS=TRUE
EE_SINGLETS=[2,2]
ADC_DAVIDSON_MAXITER=200
WFA_LEVEL=4
CC_REST_OCC=2
STATE_ANALYSIS=TRUE
ADC_PROP_ES=TRUE
GUI=2
$end
I have read that by setting ADC_PROP_ES2ES=TRUE and defining the reference state with WFA_REF_STATE=N it is possible to calculate the transition dipole moments between excited state N and all other possible excited states. However, I do not obtain the transition density matrix in the .fchk file…
Is there any possibility to invoke the printing of the matrix?
Best regards,
Lukas Lehr