G98: ONIOM and Amber on TM systems
I am trying to optimize platinum organometallic complex
at the ONIOM(HF/lanl2dz:Amber) level. Where platinum
atom and the neighbors are defined as the high layer (HF)
and the rest system as low layer (MM).
Unfortunately, the program stops with the error message:
> Missing atomic parameters for atom 1 IAtTyp= 0
where atom 1 is platinum, which is defined as high layer
and should not be treated with MM.
Is it a known thing in G98? What the solution possible?
Can anybody send me an example of input file of oniom/amber
application on transition metal containing system?
thanks! will be summarized.
best regards, Valentine.
, , , ,
Valentine P. Ananikov |\\\\ ////| /////|
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ND Zelinsky Institute of Organic Chemistry | |~~~| | |~~~| |
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