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Re: 'Abnormal Energy' obtained in MP4 single point energy calculation

Pedro Silva
pedros@ufp.edu.pt


"Abnormal" MP2 energies can arise when the SCF convergence is not tight enough. Increase precision with

$contrl icut=11 inttyp=hondo $end
$scf nconv=7 $end
$mp4 method=1 cutoff=1d-15 $end

I have run your job (with 3-21G basis set, to make it faster) with these extra lines, and no "abnormal" energies were returned :-)

Yours,
Pedro S.


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