Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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.


[ Previous ] [ Next ] [ Index ]           Wed Jun 26 '13 4:32pm
[ Reply ] [ Edit ] [ Delete ]           This message read 997 times