cc-pvtz basis not matching basissetexchange.org

[hongzhouye]

The cc-pVTZ basis as defined in lib/basis/cc-pvtz.g94 does not match those from the https://www.basissetexchange.org/. For example, the basis for hydrogen in the above file is

H     0 
S   3   1.00
     33.8700000              0.0060680        
      5.0950000              0.0453080        
      1.1590000              0.2028220        
S   1   1.00
      0.3258000              1.0000000        
S   1   1.00
      0.1027000              1.0000000        
P   1   1.00
      1.4070000              1.0000000        
P   1   1.00
      0.3880000              1.0000000        
D   1   1.00
      1.0570000              1.0000000
****

while the one from the basissetexchange website is

H     0
S   5   1.00
      3.387000D+01           6.068000D-03
      5.095000D+00           4.530800D-02
      1.159000D+00           2.028220D-01
      3.258000D-01           5.039030D-01
      1.027000D-01           3.834210D-01
S   1   1.00
      3.258000D-01           1.000000D+00
S   1   1.00
      1.027000D-01           1.000000D+00
P   1   1.00
      1.407000D+00           1.000000D+00
P   1   1.00
      3.880000D-01           1.000000D+00
D   1   1.00
      1.057000D+00           1.0000000
****

The problem lies in the first 1s orbitals: 3s --> 1s vs 5s --> 1s. Similar problems exist for all other atoms (and shells with higher angular momenta).

[evaleev]

The difference is due to the use of standard correlation-consistent basis sets in BSE. Libint includes the versions with segmented contractions optimized. These are equivalent up to numerical roundoff (the optimized version's contraction is not unit normalized though ... Not an issue either.

[hongzhouye]

I see. Thanks, Professor Valeev!

Hongzhou Ye Department of Chemistry, MIT Cambridge, MA, 02139

On Sat, Jun 29, 2019 at 8:44 AM Eduard Valeyev notifications@github.com wrote:

The difference is due to the use of standard correlation-consistent basis sets in BSE. Libint includes the versions with segmented contractions optimized. These are equivalent up to numerical roundoff (the optimized version's contraction is not unit normalized though ... Not an issue either.

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