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#12021-02-09 21:30:40
- AndreuMor
- Member
- Registered: 2021-02-09
- Posts: 2
Contracted basis set
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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#22021-02-09 22:06:19
Re: Contracted basis set
You need to manually modify atomic index of Ag in the .molden file to actual number of valence electrons, see//www.umsyar.com/wfnbbs/viewtopic.php?pid=721
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#32021-02-10 11:44:37
- AndreuMor
- Member
- Registered: 2021-02-09
- Posts: 2
Re: Contracted basis set
Thank you very much!
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