[molpro-user] The linear dependence error and benzene with aug-cc-pv5z
bkwx97 at mst.edu
Wed May 16 16:18:59 CEST 2018
For the vxz-f12 family would vqz-f12 for the hydrogens and v5z-f12 for the
carbons be an acceptable fix?
On Wed, May 16, 2018 at 12:37 AM, Hans-Joachim Werner <
werner at theochem.uni-stuttgart.de> wrote:
> This problem for benzene is well known and also seen in other programs.
> Just use the non-augmented basis for the H-atoms and it should work.
> Prof. Dr. Hans-Joachim Werner
> Institut für Theoretische Chemie
> Universität Stuttgart
> Pfaffenwaldring 55
> 70569 Stuttgart, Germany
> e-mail: werner at theochem.uni-stuttgart.de
> > Am 16.05.2018 um 00:35 schrieb Bradley Welch <bkwx97 at mst.edu>:
> > 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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