[molpro-user] cartesian keyword and core orbitals

[Peter REINHARDT]

Dear Dima,
well, a solution is to give explicitely

mp2
core,5,2,2,1,2,1,1

in your input. I wonder how one should program orbital freezing 
in cartesian coordinates: internally the program will have to deal 
with spherical d's for the core (for the number of electrons frozen) 
and cartesian ones for the rest, leading to a real mess when counting 
orbitals. Or one has to add a line for adjusting the 'core' card 
automatically, since you rarely want to have a Zn core for your Br-.

Yours,
   Peter Reinhardt
--
      v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v  v
     >  Peter Reinhardt              |                             <
     >  Lab. Chimie Theorique        |                             <
     >  Universite Paris VI          |                             <
     >  4 place Jussieu, case 137    |  Tel.: +33(0)1 44 27 9657   <
     >  F -- 75252 Paris, France     |  Fax.:               4117   <
     >          email: Peter.Reinhardt at lct.jussieu.fr              <
     >          Web: http://www.lct.jussieu.fr/reinhardt           <
      ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^  ^