FAQ TURBOMOLE - alexandrova-lab-ucla/phd3 GitHub Wiki

Issues and Questions with TURBOMOLE V6.6

  1. Using an External Electric Field

It seems that both in TURBOMOLE (and in Gaussian) when an external electric field is used, translation of the system can greatly alter the MO energies. That is, if the system is centered at the origin, and you translate the system in some direction, you will get different MO energies if you have an external electric field included in the system hamiltonian. This is more than likely due to the perturbative hamilonian being defined as the system dipole-moment interacting with the electric field.

  1. M06-2x Functional Doesn't Work

If you are having issues will running TURBOMOLE calculations and you are using the M06-2x functional, make sure that you have turned off the dispersion correction (DSP is false). This is because the functional already includes the DSP correction in it.

The error is in the job.last file:

 XCFun library is being used, version:  0.990000000000000
XCFun DFT library Copyright 2009-2010 Ulf Ekstrom and contributors.
See http://admol.org/xcfun for more information. This is free soft-
ware; see the source code for copying conditions. There is ABSOLUTELY
NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR
PURPOSE. For details see the documentation. Scientific users of this
library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvald-
sen and K. Ruud; J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s

 program stopped due to: functional name unknown

DIRECT SCF FAILED TO CONVERGE => jobex quits

  1. Functionals and Basis Sets Available for Excited State Geometry Optimizations

Todo

  1. Job Fails with Linear Dependence of Internal Coordinates

If your job fails due to some linear dependence of internal coordinates, your best bet is to restart the job but with cartesian coordinates instead of internal coordinates. If you need internal coordinates (for a scan or for idef), then you should kick the system slightly to remove the linear dependence and restart the job with ired turned on.

  1. NumForce Calculations with 200+ atoms

While this is unlikely to be needed, numforce calculations with more than 200 atoms will take a large amount of disk space since each entry of the hessian is computed numerically. Thus, it may be necessary to either keep the files in the scratch space, or in the project directories, rather than moving to the local scratch directory on the computing node.