[molpro-user] CCSD-F12, density fitting problem for systems containing Helium
Pfeifle, Mark Claudius Gerhard
mpfeifle at anl.gov
Thu Oct 20 18:12:42 CEST 2016
The following sample input, just as any other He containing system, will throw an error message at the beginning of the CCSD-F12 part with Molpro 2012 and 2015:
He2, He1, dist
This is the error message:
"Unable to assign basis for exchange fitting.Please specify DF_BASIS_EXCH
? Unknown df_basis_exch
? The problem occurs in f12_default_bases"
The same message is obtained for the cc-pVTZ-F12 basis. Explicitly specifying df_basis_exch or ri_basis within the CCSD-F12 directive does not help.
Using the def2-TZVPP basis instead helps though. Other noble gases work fine, too, with any of the above-mentioned bases. Looking at the basis set library, it seems like the JKFIT versions of cc-pVXZ are NOT present for the He atom.
Is there any way to work around this (except using the def bases obviously)?
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