Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re: E(MP4) - E(MP3) = -26 hartrees?
I would try to improve the quality of the MP2 guess by adding the following lines to the input file
$scf dirscf=.t. nconv=5 fdiff=0 �diis=.T. $end
$MP2 � method=1 thrdii=10 cutoff=1d-13 $end
Tue Apr 5 '16 12:42pm
This message read 207 times