[molpro-user] Hyperpolarizabilities and Tables

[Tatiana Korona]

Dear Michael,

Concerning your second question:

if you type

  {MP2
  CORE,0
  POLARI,qmzz}

then only the (qmzz,qmzz) component will be calculated. If you want only qmzz 
and dmx for some reason, just type polari,dmx,qmzz etc.

Best wishes,

Tatiana

On Fri, 10 Jun 2011, 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}
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)