Dear Hy Wei,

ADF indeed does not print total energies, only bond energies.
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
Received on 2004-06-09 09:08:40