using basis including px and not py and pz....

[Peter Knowles]

No, sorry, the design is such that this cannot be done. It might however 
be possible to set up some tricks, for example setting the diagonal 
one-electron hamiltonian matrix elements to large positive for the basis 
functions you don't want using MATROP; ELEM,....
Peter

Richard Christie wrote:
> Hello MOLPRO users,
> 
> Is it possible within MOLPRO to employ a basis comprising of only one
> orientation of the degenerate AOs, i.e. use only px and not py and pz?
> 
> thanks,
> Richard Christie
> 


-- 
Prof. Peter J. Knowles
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 
2TT, UK
WWW http://www.tc.bham.ac.uk/~peterk/