Spin-Orbit Matrix Elements between DFT/MRCI Wavefunctions

Utilizing the aforementioned parts, a code for the calculation of spin-orbit matrix elements over DFT/MRCI wavefunctions has been finished as a first module. Results of test calculations on the CH$_2$ molecule performed with TURBOMOLE, DFT/MRCI, and the new spin-orbit matrix element program show excellent agreement with the corresponding values computed with the old package. The deviation is only $\approx$ 0.03%, and is easily explainable by the different programs used in the spin-free part of the calculation. The speedup factor of about 20 is remarkable, but has to be verified in larger calculations.

(Martin Kleinschmidt)