I am using Gaussian's ONIOM software for this calculation. And receive the following error message :
Missing atomic parameters for atom 234 IAtTyp= 0
Missing atomic parameters.
I have tried to use the parmlookup function in addition to trying multiple keyword combinations but I cannot seem to get past this error. Atom 234 in this case is a carbonyl carbon that links the QM region to the MM region of my calculation
My job input is as follows:
#p oniom(B3LYP/6-311G(d,p):amber=hardfirst) nosymm scrf=(smd,solvent=water,oniompcm=x) geom=connectivity iop(2/15=3) test opt=quadmac
I've also tried the following keywords are replacements:
amber=softfirst
opt=quadmarco
This error occurs after 12 PCMM matrix inversion algorithm cycles and the MM parameters for the model system are supposedly made.
I have attached my .com and .log files for the job
Sorry, my original input (.com) file did not upload correctly, and I have attached here.
Update: contacted Gaussian and their response was that the file was missing link atoms designated by "H-H1 [atom#]" for the MM region and the linkage between the QM and MM regions should be ideally over C-C bonds. I made the corrections and everything works!
The force field does not have parameter required for your atom type. Please use suitable force field or modify the force field accordingly.
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