Dear all,
I want to study the intra-molecular interaction of a pi-coordinated Ru complex using the F-SAPT. My fragmentation is between an allyl group and the metal moiety. The allyl group is eta-3 coordinated to the metal center.
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In this post Problems with FISAPT for a Cobalt Complex - #6 by dgasmith
it says " tell the code there is no link between Cp* and Co".
How to do so?
And if I do not play such a trick, can I still get proper fragmentation? (It appears to me that the pi orbitals likely will be localized to the allyl group) -
My molecule is overall neutral. But how to assign the multiplicity for each fragment? In this post, SAPT(0) Calculation for transition metal interaction - #3 by ccavender
it says I need to specify the overall charge and multiplicity first, and then specify them for each fragments. However, if I do so, I end up with
RuntimeError:
“Fatal Error: FISAPT: Charge on A is incompatible with singlet
with the following error message:”
The attached file is my output filetest.mpi4.txt (25.5 KB)
Many thanks for your help
Best