general basis set input

[Charles Edwin Webster]

first, thanks for the quick response and the help...

second, i still have not been able to get the input to
work correctly.  (besides, i also really want one to
work for cartesians... for convenience.)

i'm using 2000.1.  this version must be the problem
because i used your (Tatiana's) exact input and got
this in the output (which is different from what she
sent me):

 Library entry H    S DZ                   selected for orbital group  1
 Library entry N    S cc-pVDZ              selected for orbital group  2
 Library entry N    P cc-pVDZ              selected for orbital group  2
 Library entry N    D cc-pVDZ              selected for orbital group  2
 Library entry N    S cc-pVDZ              selected for orbital group  3
 Library entry N    P cc-pVDZ              selected for orbital group  3
 Library entry N    D cc-pVDZ              selected for orbital group  3

 NUMBER OF PRIMITIVE AOS:          58
 NUMBER OF SYMMETRY AOS:           56
 NUMBER OF CONTRACTIONS:           32   (  18A1  +   6B1  +   6B2  +   2A2  )

 NUMBER OF CORE ORBITALS:           2   (   2A1  +   0B1  +   0B2  +   0A2  )

 NUMBER OF VALENCE ORBITALS:        9   (   5A1  +   2B1  +   2B2  +   0A2  )

without any other suggestions, i'll have to get up
to 2000.8 installed and try again...

thanks again,
charles

Tatiana Korona wrote:

> 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