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Ritesh
riteshruhela@gmail.com

With the kind help from discussion forum and some trials I could manage to optimize the complex.
However, when I want to do further optimization of the initially optimized geometry, at higher level using DFT/B3LYP . I got the following error
*** SCFTYP=RHF MUST HAVE MULT=1 ***
I have used SCFTYP=ROHF instead.(input file attached)
Still not getting how to come around this problem.

Please help in optimizing and hessian calculation of the same complex at DFT/B3LYP level using ECPs included in the input file.

Thanks with regards

This message contains the 16 kb attachment [ Pu octa aqua DFT.txt ] Input file of Pu (IV) ion