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Re^5: ILLEGAL GENERAL BASIS FUNCTION REQUESTED.
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
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[ Puoctaaqua.tar.gz ] Amended files for [Pu(H2O)8]4+ optimization.
Tue Jul 24 '12 0:57am
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