looks like the cc-pCV6Z basis sets for the whole 2nd row are not quite right. For NWChem format they contains an extra s-type contraction which makes them linearly dependent. The molpro format is completely off. Do I need to download another set to replace them?
Sorry Edo, I didn't realized that you'd replied to this. I just tried to upload a replacement but I get a "Stream not marked" error on step 2 of the upload.
Kirk
The whole problem for the Al-Ar series seems to be due to the fact that the BSE entry is built by grafting extra functions on top of the cc-pV6Z basis and the cc-pV6Z basis contains that (third?) contractions that causes the linear dependence you mention.
I will see what I can do to fix the problem. Let me know if my understanding of the problem is correct
Kirk
I have just introduced a new entry for cc-pCV6Z and renamed the old one to cc-pCV6Z (old).
Could you please check if the Molpro and NWChem output make sense?
Thanks, Edo
it still looks wrong to me, e.g., the NWChem entry has 2 HF p contractions and the Molpro ones look different but odd. Can you define the cc-pCV6Z set independently of cc-pV6Z?
thanks, -Kirk
The Molpro format looks a bit strange to me. For example, the s-type functions have two contractions running from exponents 1 to 21 and then instead of uncontracting functions 12 through 21, the primitives are duplicated (yielding 22 through 31). A similar thing also happens with the p's. Compare this to what I uploaded in cc-pCV6Z (2nd row).