Modified cc-pv5z basis set in PSI4?

1

Is there a reason that certain primitives are taken out of contracted gaussians in PSI4’s cc-pv5z compared to BSE’s cc-pv5z? I just happened to noticed this for cc-pv5z/N, not sure how often this occurs in other basis sets/elements.

PSI4:
N 0
S 10 1.00
129200.0000000 0.0000250
19350.0000000 0.0001970
4404.0000000 0.0010320
1248.0000000 0.0043250
408.0000000 0.0153800
148.2000000 0.0468670
58.5000000 0.1201160
24.5900000 0.2456950
10.8100000 0.3613790
4.8820000 0.2872830
…

BSE:
N 0
S 14 1.00
1.292000D+05 2.500000D-05
1.935000D+04 1.970000D-04
4.404000D+03 1.032000D-03
1.248000D+03 4.325000D-03
4.080000D+02 1.538000D-02
1.482000D+02 4.686700D-02
5.850000D+01 1.201160D-01
2.459000D+01 2.456950D-01
1.081000D+01 3.613790D-01
4.882000D+00 2.872830D-01
2.195000D+00 7.017100D-02
8.715000D-01 1.831000D-03
3.504000D-01 8.350000D-04
1.397000D-01 -6.000000D-06
…

2

Yes. It has to do with the general contraction of the Dunning basis set. I good answer can be found here:

On the BSE you can click “optimize general contractions” in the Advanced settings.

3

Ah I see. That’s good to know! The sources are all specific to Dunning basis sets. Should I expect to see this type of optimization in any other common basis set families? I spot checked def2-tzvp and 6-31G and didn’t see any redundancies there.

4

Only for generally contracted basis sets.