CCL:G: G03 IRC Calculation
- From: "Kayla M Keller" <k.keller a
sussex.ac.uk>
- Subject: CCL:G: G03 IRC Calculation
- Date: Tue, 15 Jul 2008 03:29:03 -0400
Sent to CCL by: "Kayla M Keller" [k.keller[]sussex.ac.uk]
Dear CCL community,
I've been trying to run an IRC calculation using G03 and have already been
successful in running the calculation with the default 6 points. However, when
I try to expand the path using the MaxPoints option it still only evaluates 6
points. My route card is below and I have tried several variations including
interchanging CalcFC and MaxPoints=# as well as varying the number of requested
points, all ending with the exact same result - evaluation of only 6 points.
# HF/Gen Pseudo=Read IRC=(CalcFC,MaxPoints=20) gfoldprint pop=min
I would greatly appreciate any insight or suggestions you may have.
Sincerely,
Kayla M. Keller
--
Kayla M. Keller
Computational Inorganic Chemistry
Turner Group
Department of Chemistry
University of Sussex
Falmer
Brighton
BN1 9QJ
UK
k.keller|sussex.ac.uk