[molpro-user] Jensen basis sets in molpro ( pc-3 problem for oxygen)

[Toru Shiozaki]

Dear Teobald,
I have noticed that the generated PC3 basis input by EMSL has an error.
Specifically, the second contraction of s shell functions has only 8 coefficients though 9 coefficients are required (see c, 2.10, ...).
This is due to the presence of the contraction coefficient 0.0 in the middle of the primitives (please check the same basis with, e.g., nwchem format).
A fix is quite easy -- please replace the s-block as below.
Best wishes,
Toru

Replace this block,

> s, O , 0.164030E+06, 0.245670E+05, 0.559100E+04, 0.158360E+04, 0.516670E+03, 0.186560E+03, 0.726960E+02, 0.299920E+02, 0.128990E+02, 0.561350E+01, 0.229860E+01, 0.999800E+00, 0.407460E+00, 0.159220E+00
> c, 1.9, 0.265210E-04, 0.205710E-03, 0.108270E-02, 0.451900E-02, 0.161350E-01, 0.487160E-01, 0.122680E+00, 0.221890E+00, 0.239040E+00
> c, 2.10, 0.133220E-05, 0.802520E-04, 0.345120E-03, 0.444840E-02, 0.236010E-01, 0.138610E+00, 0.428720E+00, 0.848730E+00
> c, 11.11, 1
> c, 12.12, 1
> c, 13.13, 1
> c, 14.14, 1

with 

> s, O , 0.164030E+06, 0.245670E+05, 0.559100E+04, 0.158360E+04, 0.516670E+03, 0.186560E+03, 0.726960E+02, 0.299920E+02, 0.128990E+02, 0.561350E+01, 0.229860E+01, 0.999800E+00, 0.407460E+00, 0.159220E+00
> c, 1.9, 0.265210E-04, 0.205710E-03, 0.108270E-02, 0.451900E-02, 0.161350E-01, 0.487160E-01, 0.122680E+00, 0.221890E+00, 0.239040E+00
> c, 2.10, 0.133220E-05, 0.0, 0.802520E-04, 0.345120E-03, 0.444840E-02, 0.236010E-01, 0.138610E+00, 0.428720E+00, 0.848730E+00
> c, 11.11, 1
> c, 12.12, 1
> c, 13.13, 1
> c, 14.14, 1

On Jan 3, 2011, at 2:24 AM, Kirk Peterson wrote:

> 
> I seriously doubt it has anything to do with Molpro, although I would carefully check the occupations
> that arise in the SCF.  In particular I would carefully check the pc-3 basis set that EMSL gives you.
> 
> -Kirk
> 
> 
> On Jan 1, 2011, at 3:34 PM, Teobald Kupka wrote:
> 
>> I am trying to calculate water harmonic and anharmonic vibrations
>> (VSCF and VCI) in molpro. It works fine with Dunning basis sets.
>> Jensen pc-2 and pc-4 also works OK (pasted from EMSL in molpro
>> format). However, both energies and frequencies calculated with pc-3
>> (and also aug-pc-3) basis set are significantly worse.
>> When I repeated calculations for H2 molecule all basis sets work fine
>> but for O2 does not (pc-3 problem).
>> 
>> Could it be the EMSL converter or molpro problem ?
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> 
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