H format for basis sets

[Peterson, Kirk A]

Dear Dirac experts,

 

Can someone else confirm that the H format for basis sets no longer works in Dirac23?  Many of the Dalton basis sets in basis_dalton have formatting like:

 

! s functions

H    4    2

      0.122518D+02           0.233371D-01           0.0000000

      0.186871D+01           0.159150D+00           0.0000000

      0.418208D+00           0.500000D+00           0.0000000

      0.106100D+00           0.0000000              1.0000000

 

For example, attempting to use the pcseg-1 set for Kr gives the error:

 

ERROR in reading basis; check your mol file formatting

 

 Traceback from this point (find_pos_+0x61b): 11 frames.

 

 10   function name:                  find_pos_+0x61b

  9   function name:                   baslib_+0x116d

  8   function name:                   basinp_+0x74ed

 

My mol file is pretty simple for this test:

 

INTGRL

Kr

pcseg-1

C   1

       36.    1

Kr  0.000000000    0.000000000    0.000000

LARGE BASIS pcseg-1

FINISH

 

Currently the Basis Set Exchange exports basis sets for Dirac in this format.

 

Thanks in advance,

 

-Kirk

[Visscher, L. (Luuk)]

Dear Kirk,

I have not tested this recently, don’t think we changed anything on purpose in this respect. I’ll note this for our upcoming hackathon (this Friday) as this could be a bug.

Best regards,

Luuk

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[Kirk Peterson]

Thanks Luuk.

best,  -Kirk