Incorrect basis set capitalization in CFOUR harness

[philipmnel]

Describe the bug

CFOUR accepts only "cc-pVXZ", not "CC-PVXZ". Same for "cc-pCVXZ" and "cc-pwCVXZ", but all-caps aug- basis sets do work. The CFOUR harness upper()s everything, ~~so can't run these basis set at all.~~

To Reproduce

"cc-pVTZ" in basis. CFOUR version 2.1 fails with:

  @GTFLGS-W, Option CC-PVQZ for keyword BASIS       not known.  Default used.
  There are   2 frozen-core orbitals.
 @MKDECK-F, Premature end-of-file on MOL.
 @CHECKOUT-I, Total execution time (CPU/WALL):        0.16/       0.23 seconds.
 
  ERROR ERROR ERROR ERROR ERROR ERROR 
  Job has terminated with error flag 
  ERROR ERROR ERROR ERROR ERROR ERROR 

Modifying the generated ZMAT file for correct basis set capitalization fixes issue.

Expected behavior

CFOUR harness should enforce correct capitalization for these basis sets.

Additional context

[loriab]

If you add them to this list does it work? https://github.com/MolSSI/QCEngine/blob/master/qcengine/programs/cfour/keywords.py#L52

Actually, is cc-pVXZ new? afaik, it only wanted PVXZ.

[philipmnel]

If you add them to this list does it work? https://github.com/MolSSI/QCEngine/blob/master/qcengine/programs/cfour/keywords.py#L52

Those are ones that need to all lower. CFOUR is unhappy with cc-pvtz in the ZMAT.

Actually, is cc-pVXZ new? afaik, it only wanted PVXZ.

PVXZ does work, thanks! For some reason this is lacking on the basis set section of the CFOUR manual.

[loriab]

I see what you mean from https://cfour.uni-mainz.de/cfour/index.php?n=Main.DunningsCorrelation-consistentBasisSets . There's some aliases and special case cases I hadn't accounted for.