Hello,
I am doing ONIOM QM/MM energy calculation. I am adding explicit solvent. My input keywords is below:
# oniom(m06/6-31g(d,p):amber=hardfirst) scrf=(iefpcm,read,oniompcm=x)
nosymm scf=(xqc,maxcycle=5000)
Also at the end of the input it says eps=4?
The following sentences are written in my output file and the calculation is interrupted.
AMBER calculation of energy.
PCMMM is using the matrix inversion algorithm.
What can I do? Can you help me?
Michael Boadu
Hello,
I have been running into the same problem recently. It worked after increasing the requested resources, memory, cores, and run time.
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