Lineraly dependent basis set problem ?

[grog]

Hi,

trying to run dscf with the fairly big aug-cc-pVTZ basis set to run a rimp2 job after.
SCF convergence incredibly slow in some cases, in others strange oscillations during scf. With smaller basis sets dscf converges in very few steps.  I suspect linear dependency problems with the aug-cc-pVTZ basis set. Two small questions:

1) How to check for this in TM ?
2) How to solve it in TM ?

TIA,
jack

[uwe]

Hi,

SCF convergence problems are quite usual for complex electronic structures and/or large basis sets, and since this is a frequently asked question, I have posted an answer to the General FAQ section, see:

http://www.turbo-forum.com/index.php?topic=195.0

It often helps to do the SCF step with def-SVP, def-TZVP, or a similar basis set, and then use the converged orbitals for your calculation with the larger basis set. define is able to read in the converged orbitals instead of generating new start orbitals for the larger basis set.

Hope it helps,

Uwe