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Luca Maidich

Dear Ritesh,
I tried to run the input file you attached as is and the programs complains with the error you wrote " *** SCFTYP=RHF MUST HAVE MULT=1 ***".
Making some modification as in the attached file, a check run completes successfully. The problem was that the instructions weren't correctly positioned, please look at the attached file to notice the differences. The guideline is however the following: all input groups begin with a $ sign in column 2, followed by a name identifying that group.

Hope this help
Kind Regards
Luca Maidich

This message contains the 19 kb attachment
[ Puoctaaqua.tar.gz ] Amended files for [Pu(H2O)8]4+ optimization.

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