[molpro-user] The linear dependence error and benzene with aug-cc-pv5z

Bradley Welch bkwx97 at mst.edu
Wed May 16 00:35:45 CEST 2018

Dear all,

I was and am attempting a CCSD(T)/aug-cc-pv5z computation on benzene and
got the linear dependence error  *BASIS LINEARLY DEPENDENT OR WRONG S. *I
immediately lowered the threshold to 1.d-9 and the hartree fock portion
completed successfully and in a sane number of iterations. Reading some
emails in the mailing list I found that probably isn't the best idea. When
the computation got to the CCSD portion it failed with the same error. I
saw in Towards highly accurate ab initio thermochemistry of larger systems:
Benzene, Harding et.al had success with using only the augmented 5z set on
the hydrogens and using the regular 5z basis set on the carbons. Is an
approach like this, or using a slightly stripped version (calendar dunning
sets) of the aug-cc-pv5z my only options, or is there some way to pull off
a full aug-cc-pv5z on benzene?

Bradley Welch
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