general basis set input

[Tatiana Korona]

On Fri, 31 Aug 2001, Charles Edwin Webster wrote:

> users,
> 
> actually, i already tried nosymm.  also, notice below that
> i tried HNN (in a zmat), it does not symmetrical nitrogens...
> neither (nosymm or HNN) work...


Dear Charles,

Your original output for NNH also does not work for me, but after I
changed 1 to H, 2 to N1, and 3 to N2 in the basis declaration, molpro
chooses the different basis sets for nitrogens, at least in M2k.8:

***,n2
memory,1,M;
 geomtyp=zmat;
 geometry={angstrom;
 1,H;
 2,N1,H,1.0;
 3,N2,N1,1.09,H,180.;
}

basis
 s,H,dz
 spd,N1,dzp
 sp,N2,dz
end

nelec=14
put,molden,test.molden
int

This a part of output:

 Library entry H      S DZ                   selected for orbital group  1
 Library entry N1     S DZP                  selected for orbital group  2
 Library entry N1     P DZP                  selected for orbital group  2
 Library entry N1     D DZP                  selected for orbital group  2
 Library entry N2     S DZ                   selected for orbital group  3
 Library entry N2     P DZ                   selected for orbital group  3



Best wishes,

Tatiana