TD-DFT

From: Tackley Daniel R <Daniel.Tackley : at : avecia.com>
Subject: TD-DFT
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: daniel.tackley : at : avecia.com
 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