Subject: g98 oscillator strengths

From: "Christos Garoufalis" <[email-masked]>
Date: Mon, 12 Feb 2001 15:37:49 +0200

Dear CCL'ers
How reliable are the oscillator strengths derived by a TDDFT
calculation with g98? Does anyone has any experience with it? And how can one force g98 to print them out
with more decimal digits?

Thanks in advance
_________________________
C. S. Garoufalis,
Department of Physics, 
University of Patras, Greece
_________________________

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From: "S.I.Gorelsky" <[email-masked]>
Date: Mon, 12 Feb 2001 15:05:36 -0500 (EST)

> with more decimal digits?

Dear Christos. I run TDDFT calculations on transition metal systems and
find that the oscillator strengths derived by TDDFT are rather accurate
(better than ZINDO, for instance, which tend to overestimate intensities
of strong transitions by a factor of 2-4).

About decimal digits... you do not need very many for oscillator
strengths. Two significant figures are just enough. If the number is
0.0001 or smaller, most likely you will
not this transition in the electronic spectrum - it is too weak and
will be masked by stronger transitions in the spectrum.

Regards,
________________________________________________________________

                     Sergey I. Gorelsky, M. Sc.

          Department  of  Chemistry,  York  University
          4700 Keele Street, Toronto, Ontario  M3J 1P3
          phone (416) 736-2100 ext#77720 and ext#70131
          fax:  (416) 736-5936

                http://www.chem.yorku.ca/grad/SG/
________________________________________________________________