Subject: TD-DFT

From: Tackley Daniel R <[email-masked]>
Date: Wed, 5 Dec 2001 13:20:04 -0000

Dear All,

Does anyone have any experience / hints that they could share on running
TD-DFT calculations in Gaussian98? I am having problems with the Davidson
convergence in that the TD step is constantly restarting with the following
error message:

Davidson failed to converge within maximum sub-space dimensions
  Restart with updated initial guess

The updated guess shows no real changes from the previous gues and is
certainly not the value obtained in the iteration just run.

Are there any additional options that can be used (IOp's)? Does the
functional and basis set used have a large effect.

Thanks for your help,

Daniel

--
Dr Daniel Tackley
Avecia Computational Chemistry Group
Email: [email-masked]
Telephone: +44 161 721 2541

_____________________________________________________________________
This message has been checked for all known viruses on behalf of Avecia by the MessageLabs Virus Scanning Service. For further information visit
http://www.messagelabs.com/stats.asp