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2- and 4-component relativistic KR-CI property module written by Stefan Knecht and Hans Joergen Aa. Jensen, parallelization by Stefan Knecht

The KR-CI property module ^[1] takes advantage of the 2- and 4-component KR-CI module. It can be used for the computation of:

- permanent dipole moments in ground and excited states, 

- transition dipole moments 

- computation of ,  and  (Ω values) expectation values (only for linear molecules).

Upon request the analysis of other one-electron properties may also be implemented. The module could in principle be used for each one-electron operator that is specified in [1].

NOTE: the following keywords must be placed under the input deck

*KRCICALC

together with the appropriate CI calculation input (GASSH, GASSPC, etc.)

Contents 1 implemented keywords 1.1 .DIPMOM 1.2 .TRDM 1.3 .OMEGAQ 2 References

implemented keywords

.DIPMOM

compute the permanent dipole moments in electronic ground and excited states.

.TRDM

compute the transition dipole moments between electronic states.

.OMEGAQ

compute the expectation values of the spin- and angular momentum operator in z-direction and print the total expectation value (Ω value) for each electronic state.

Note: this applies only to linear molecules.

References

1. ↑ S. R. Knecht, PhD thesis, University of Duesseldorf (Germany) ', ' (2009) .