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#2 Quantum Chemistry » Contracted basis set » 2021-02-09 21:30:40

AndreuMor
Replies: 2

Hi,

I performed a QMMM simulation in ORCA using the def2-tzvp basis set. When I want to analyze the data I got in Multifwn (.gbw file converted with orca_2kml "file" -molden) a warning appears just opened the file. It says that the system which contains silver has a charge of +27. I don't know where the problem is since the ORCA software calculates it perfectly. I assume the +27 correspond to the inner shell electrons that are neglected in the calculations.... Can it be? and if so, how can this be fixed?

Thank you very much,

Andreu

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