general basis set input

[Charles Edwin Webster]

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...

thanks,
charles


Kirk Peterson wrote:

> Charles,
>
> As Tatiana mentioned in her reply, too much symmetry
> is the culprit.  Of course, you don't have
> to turn symmetry completely off - just lower it to C2v.
>
> geometry={x,y;angstrom;
> ...
>
> Your HNN input appears to work fine for me as it is (in
> that case the 2 N's are not equivalent).
>
> regards,
>
> Kirk
>
> > other molpro users,
> >
> > i've been trying to get the basis set input for different
> > basis sets on the same kind of element to work (pages
> > 61, 62, and 70 of the manual), and i have been
> > unsuccessful.
> >
> > a simple test inout is listed below, and the total number
> > of basis functions seems to indicate that both DZ and
> > DZP are added to both nitrogen atoms.
> >
> > thanks for the help,
> > charles webster
> >
> > the molpro version is 2000.1 (on an SGI Power Challenge
> > with IRIX 64-6.5.10) and the installed patches:
> >
> >  Installed patches: alphaconf2 alphalinux1 basisinput bccd
> > casvb1 cc_libmol citation citrdm configure cray cray2
> > crayf902 craysv1 decfci dft_opt doc3 dtraffix expec2
> > fujitsu fujitsunew2 fujitsuvec getmachine1 hfopen
> > ibm_license intface libmolc1 licence_dec3 licenser-dec2
> > linuxeom1 masses4 mckinley mudet mxs nrstrc nufcpu
> > openmp optconical parse3 procedures2 sgiconf1
> > srcmakepath1 sun1 table
> >
> >
> > the input file:
> > ***,n2
> > memory,1,M;
> >  geomtyp=xyz;
> >  geometry={angstrom;
> > 2
> > mcc format
> > N1   0.0000000000    0.0000000000     1.00000000000
> > N2   0.0000000000    0.0000000000     2.09000000000
> > }
> >
> > basis
> >  sp,1,dz
> >  spd,2,dzp
> > end
> >
> > nelec=14
> > int
> >
> >
> > this zmat input file does the same thing:
> > ***,n2
> > memory,1,M;
> >  geomtyp=zmat;
> >  geometry={angstrom;
> >  1,H;
> >  2,N1,H,1.0;
> >  3,N2,N1,1.09,H,180.;
> > }
> >
> > basis
> >  s,1,dz
> >  spd,2,dzp
> >  sp,3,dz
> > end
> >
> > nelec=14
> > int
> >
> >
> > this input file does not work at all:
> > ***,n2
> > memory,1,M;
> >  geomtyp=xyz;
> >  geometry={angstrom;
> > 2
> > mcc format
> > a1, N1   0.0000000000    0.0000000000     1.00000000000
> > a2, N2   0.0000000000    0.0000000000     2.09000000000
> > }
> >
> > basis
> >  sp,1,dz
> >  spd,2,dzp
> > end
> >
> > nelec=14
> > int
> >
> >
> >