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22.3.2 Performing MS-MR-CASPT2 calculations

In the case of multi-state multi-reference CASPT2 calculations, only a single run is needed:

{RS2,MIX=nstates, options
STATE,nstates}

Example: MS-MR-CASPT2 calculation for LiF

lif_mr_mscaspt2.com

This produces the plot

Image lif_mr_mscaspt2

One can clearly see that this gives smoother potentials than the SS-SR-CASPT2 calculation in the previous section. Also, the avoided crossing is shifted to longer distances, which is due to the improvement of the electron affinity of F.



molpro@molpro.net
Sep 24, 2008