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

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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
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Received on 2004-08-06 18:27:15