Are you sure about the axes ??

For instance, for polarizabilities the first value given on output
refers usually to YY, not XX;
I might think the same might be true for the beta.
[note: the output should tell you whether it gives xxx or yyy, or
rather zzz or xxx]

Note also that you should check the atomic coordinates given in the
output, because
it might also be that the coordinate system has changed; ADF usually
rotates the molecule
based on the symmetry it finds.

On Friday, Aug 6, 2004, at 18:27 Europe/Amsterdam, Lefteris Danos wrote:

> Dear ADF-users
>  
> I am comparing static hyperpolarisability values bewtween ADF
> (LB94/Vdiff) and Gaussian 98(MP2/Sadlej) for Phenylalanine and the
> calculated hyperpolarisability tensor components have opposite signs.
>  
> example:
> bzzz (MP2/Sadlej-Gaussian98)= -32.53 au
> bzzz (LB94/Vdiff-ADF)= 39.27 au
> bzzz (HF/Sadlej-Gaussian98)= -48.26 au
>  
> I have used the same molecular orientation for both programs and all
> the hyperpolarisability tensor components come out with opposite signs
> to each other. Is there a reason for this possibly relating to the
> orientation of the applied electric fileds.
>  
> Thank you
>  
> Best Regards
> Lefteris
>  
> ######################################
> Lefteris Danos
> Research Fellow
> Materials Research Group
> School of Engineering Sciences
> Highfield
> University of Southampton
> SO17 1BJ
> UK
>  
> Tel: +44 (0) 238059 5101
> Fax: +44 (0) 238059 3016
> Email: lefteris_at_soton.ac.uk
> ######################################
>
––––––––––––––––––––––––––––––––––––––––––––
dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Fax +31-20-4447629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
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Received on 2004-08-06 22:05:21