using basis including px and not py and pz....
P.J.Knowles at bham.ac.uk
Sun Apr 13 19:32:56 BST 2003
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,....
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?
> 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
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