TURBOMOLE Users Forum

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

Title: how to calculate spin-orbit coupling with CC2/ADC(2)?
Post by: oferf on October 07, 2019, 10:31:59 AM

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:

Code: [Select]

$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.

Title: Re: how to calculate spin-orbit coupling with CC2/ADC(2)?
Post by: oferf on October 07, 2019, 03:06:55 PM

update:
I can get the transition moments between two excited state by writing:

Code: [Select]

$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=0.0d0but 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:

Code: [Select]

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.

Title: Re: how to calculate spin-orbit coupling with CC2/ADC(2)?
Post by: christof.haettig on November 18, 2019, 11:34:16 AM

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