[molpro-user] Hyperpolarizabilities and Tables

[Peter Knowles]

Please see http://www.molpro.net/info/current/doc/manual/node457.html to learn about adding a finite electric field to the one-electron hamiltonian to support, for example, numerical differentiation of analytical polarisabilities to give the hyperpolarisability.
Peter

On 10 Jun 2011, at 03:28, Michael Morris wrote:

> Dear Molpro Users,
> 
> I was wondering if MOLPRO can compute hyperpolarizabilities (namely, the first dipole polarizability (beta) and the first dipole-dipole-quadrupole hyperpolarizability (B))? It seems like only various polarizabilities can be computed, but no hyperpolarizabilities - just thought i'd check!
> 
> Also, is there any way to put, say, the ZZ,ZZ component of the quadrupole polarizability into a table at the end of the output? I'm using the POLARI,DM,SM command and getting a table in the middle of the output from where it normally prints the second order properties, but I only want the ZZ,ZZ element of this. I've read that the only way you can define variables such as this is if the EXPEC command is used,but i'm not sure as to which keyword I should use with EXPEC that would correspond to ZZ,ZZ moment of the quadrupole polarizability, or if there is another way. A typical input file of mine is below. 
> 
> Thanks for any help,
> Michael Morris
> 
>  GEOMETRY={
>  6
>  Cl:H:NH3
>  Cl,0.0,0.0,3.0
>  H,0.0,0.0,1.5
>  N,0.0,0.0,0.0
>  H,0.0,0.947552,-0.380044
>  H,-0.820604,-0.473776,-0.380044
>  H,0.820604,-0.473776,-0.380044
>  }
>  BASIS,Cl=AVDZ,N=AVDZ,H=VDZ
>  HF
>  {MP2
>  CORE,0
>  POLARI,DM,SM}
> 
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html





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