I am getting the following error in single point energy calculations on the lithium system and am unsure if there is Dunning’s basis set for lithium as well as sodium metals in Psi4. If so would there be a tip to installing it in my Psi4 files?
==> Integral Setup <==
!!!
sanity check failed! Gaussian94BasisSetParser::parser: Unable to find the basis set for LI in /nfs/chm3911/2015/lawyl1/SHARED-FOLDER/apps/PSI4/4.0b5/bin/…/share/psi/basis/cc-pvtz-jkfit.gbs
As you can see from here, there is no cc-pvtz-jkfit defined for lithium.
If you’re really still running psi4 beta5, I advise updating to 1.1 right away. Modern psi knows to select a fitting basis of last resort (DEF2-QZVPP-JKFIT) when the sensible (cc-pvtz-jkfit) isn’t available. If you want to stick with beta5, add set df_basis_scf DEF2-QZVPP-JKFIT to input. If the file itself isn’t there, download it from EMSL and place it in the basis directory with all the others.