On Wed, 9 Jun 2004, Stan van Gisbergen wrote:

> Dear Hy Wei,
>
> ADF indeed does not print total energies, only bond energies.

Some time ago Serguei Patchkovskii wrote a very detailed and to-the-point
response to a similar question. It should be available in the ADF mailing
list archives. It all depends on where you put the origin of the energy
scale. Perhaps SCM wants to ease the comparison between ADF results and
the usual total energies by implementing the latter?

Regards,
Jochen

> This is no different for meta-GGA and hybrid functionals than for LDA
> and GGA.
> I hope this answers your question.
>
> Best regards,
> Stan van Gisbergen
>
> On Jun 9, 2004, at 3:37 AM, Wei Haiyan wrote:
>
> > 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)
> >
> >
> Dr. S.J.A. van Gisbergen      
> Scientific Computing & Modelling NV
> Theoretical Chemistry, Vrije Universiteit
> De Boelelaan 1083
> 1081 HV Amsterdam
> The Netherlands                              
> T: +31-20-4447626    
> F: +31-20-4447629        
> vangisbergen_at_scm.com  
> http://www.scm.com
>
>
>

-----------------------------------------------
 Dr. Jochen Autschbach

 Assistant Professor
 Department of Chemistry
 University at Buffalo
 State University of New York
 312 Natural Sciences Complex
 Buffalo, NY 14260-3000

 EMail : jochena_at_buffalo.edu
 Phone : (+01)-716-645-6800 ext. 2086
 FAX : (+01)-716-645-6963
 WWW : http://www.chem.buffalo.edu/Autschbach
         http://www.nsm.buffalo.edu/~jochena
-----------------------------------------------
Received on 2004-06-09 20:58:51