I just want to do a simple gaussian calculation of a proton, i.e. H+ ion using MP2 level of theory. My input file is simply:
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%NProcShared=24
%chk=ion.chk
# MP2/6-311++G(d,p) Opt(calcall,verytight)
Proton
1 1
H
Variables:
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When I use HF instead of MP2, everything works fine. However, using MP2 always gives the error at the end:
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dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512
defal = F LstWrd = 65536 FType=2 FMxFil=10000
Number 0
Base 40448
End 65536
End1 65536
Wr Pntr 40448
Rd Pntr 40448
Length 25088
Int.Num 1
Illegal file or unit passed to FileIO.
FileIO: IOper= 1 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 46912513951592
Error termination in NtrErr:
NtrErr Called from FileIO.
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There is nothing really on the internet about the error message
"Error termination in NtrErr: NtrErr Called from FileIO" that has helped. Any help is appreciated. Cheers!
Why would you like to calculate a proton? There are no electrons, no other nuclei, therefore there are no interactions. It means the calculation doesn't make sense.
In quantum chemistry one calculates interaction energies...
You're right. I over thought the problem. I calculated the free energy of a proton by hand and the HF scheme gives me exactly that value. Its the the proton behaving as a free particle in gas phase and there are no electronic energies. Thanks.
Moller- Plesset method adds electron correlation effect to the calculation. For a proton, there is no electron, so using MP methods don't work.
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