[molpro-user] How to specify Dunning SV & SVP Default Basis?
kipeters at wsu.edu
Tue Dec 9 07:38:18 GMT 2008
the dunning_sv and dunning_svp are indeed in the library (as well as
dunning_svp+) but just not recognized as possible default basis sets.
As far as I know the easiest
way then to use them is like the following:
(note the dash and not underscore in the alias)
See the files dunning_svp.libmol, dunning_sv.libmol, and
dunning_svp_plus.libmol in the /lib molpro directory. Note that the
DZ and DZP basis sets you refer to are
in the files dunning.libmol, while there are other versions of these
in dunning_dz.libmol and dunning_dzp.libmol.
On Dec 8, 2008, at 3:08 PM, Seth Olsen wrote:
> Hi Molpro-Users,
> I am trying to use the Dunning segmented SV and SVP basis sets, but
> Molpro does not seem to understand (or does not clearly state the
> official name of the set). The basis sets labelled 'SV' and 'SVP' in
> the library are not the Dunning sets, but are really 6-31G and 6-31G*
> split-valence sets. This seems a bit odd to me because 'DZ' and 'DZP'
> are clearly the respective Dunning sets. Could someone tell me what
> string is that will specify the Dunning sets. I have tried
> 'dunning-sv', 'dunning_sv' (both of which are indicated to some extent
> in the library) and 'sv (dunning)'. None of these work. Does anyone
> have experience with this. Here is the output of a simple ethylene
> calculation ends with:
> SETTING GEOMTYP = XYZ
> SETTING BASIS = DUNNING_SVP
> Recomputing integrals since basis changed
> Using spherical harmonics
> Cannot find default basis DUNNING_SVP for atom C
> Please specify a default basis or define basis sets for all atoms!
> Do I have to manually enter the set?
> Many Thanks,
> Molpro-user mailing list
> Molpro-user at molpro.net
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