Dear Dr Swart

I have checked the dipole moment, polarizability across the programs and the results are summarized below.
The optimized standard orientation Phenylalanine is used in both packages. I then take these results and apply a Euler transformation in order to use a more convinient axes system (Z and X axes along the benzene ring).

Dipole Moment / Debye
Gaussian 98 (MP2/Sadlej) : x=-1.98,y=4.37,z=-0.02
Gaussian 98 (HF/Sadlej) : x=-2.13,y=4.89,z=-0.24
ADF (LB94/Vdiff) : x=-2.10,y=4.75,z=-0.10
Polarizability / au
Gaussian 98 (MP2/Sadlej) : axx=134.42,ayy=125.60,azz=99.71
Gaussian 98 (HF/Sadlej) : axx=126.79,ayy=119.40,azz=93.84
ADF (LB94/Vdiff) : axx=137.06,ayy=126.61,azz=97.13
Hyperpolarizability / au
Gaussian 98 (MP2/Sadlej) : bxxx=-59.03,byyy=47.78,bzzz=-10.56
Gaussian 98 (HF/Sadlej) : bxxx=-71.82,byyy=43.20,bzz=-16.30
ADF (LB94/Vdiff) : bxxx=57.45,byyy=-75.22,bzzz=-15.18

Also the Gamess-US package (HF/Sadej) gives the same results with Gaussian 98 (HF/Sadlej)

It appears dipole moment and polarizability tensors agree in sign across the two packages but not the bxxx and byyy tensors. Maybe the basis set is responsible for this. Have repeated calculations with 6-311G(d,p) in Gaussian and got agreement in sign between bxxx but not byyy.

Many Thanks for your help
Best Regards
Lefteris

  ----- Original Message -----
  From: Marcel Swart
  To: Lefteris Danos
  Cc: adf-list_at_scm.com
  Sent: Friday, August 06, 2004 9:06 PM
  Subject: Re: ADF-LIST: ADF-List: Sign of hyperpolarizabilities

  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
    ######################################

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  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 2004-08-09 11:22:50