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A follow on question...
If we save the Fock matrix from a GAMESS(US) calculation, can we append it to the MultiWFN-generated .47 file?
I am studying a system, Li6, optimized in Firefly/GAMESS. I create the wfn file from the PUNCH archive and submit it to Multiwfn. THere is no problem as it reads the file. The analysis for (3,-3), (3,-1) and (3,+1) data points seems to work. But when I visualize the output, I get 9 (3,-3) CP instead of 6 for the Li atoms (no other atoms in the system). I get 3 (3,-1) bond CP and 1 (3,+1) ring CP. I know this violates the Poincare-Hopf relationship.
I examined Li2 using the same basis set (6-311g+*) as I did Li6. The topological analysis proceeded normally - 2 (3,-3) CP, 1 (3,-1) bond cp and a bond path through the bcp connecting the two (3,-3) critical points. I am confused. I do not know if I have done something wrong or if I have hit upon a bug.
I have attached my wfn file for your perusal. Any help is indeed welcome!
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