Hi,
I'm trying to generate wavefunction files for use in AIM analysis using TURBOMOLE 6. I have well optimised geometries, but when I use $wfn in the control file and run 'ridft - proper' after the geometry optimisation (and frequency analysis), I get a 'too many iterations in tqli' error. I know that this error comes from a numerical recipes diagonalisation routine, but does anybody know why I'm getting it here? And is there anything I can do about it?
Thanks in advance,
Andy
