Dear list:
I'm encountering a problem about MetaGGA xc functions with newly
installed version 2004. When I specify
MetaGGA
HFexchange
xc
LDA VWN
GGA Becke perdew
to obtain the total energy of the molecular, I just could get the
bonding energy of METAGGA xc. when I specify
Print METAGGA
in the input file, while it seems taking a long time to give no result
just after scf CONVERGED, and in manual, it said that the latter
option is intended for debugging purposes mainly and is not
recommended for general use.
So I wonder hoe could i get the give the total energy of various
metagga and hfexchange xc founctions?
Sincerely yours:
hy wei
---- Welcome to Rarelab in PKU (http://hpsv.pku.edu.cn) Welcome to Rarelab BBS (http://bbs.chem.pku.edu.cn)Received on 2004-06-09 04:08:33
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