general basis set input

[Kirk Peterson]

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
> 
> 
> 


-- 

------------------------------------------------------------------------------
Kirk A. Peterson
Associate Professor              Affiliate Senior Research Scientist
Department of Chemistry     &    Theory, Modeling, and Simulation
2710 University Dr.              Environmental Molecular Sciences Laboratory
Washington State University      Pacific Northwest National Laboratory
Richland, WA 99352               P.O. Box 999, Mail Stop K8-91

Office: (509) 376-2023, (509) 372-7282
Fax:    (509) 376-0420
kirk.peterson at pnl.gov
http://www.tricity.wsu.edu/~kipeters/
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