DFT stabilty, spin containation, and freq. with G98.
- From: Tim Guo <timguo99 { *at * } yahoo.com>
- Subject: DFT stabilty, spin containation, and freq. with G98.
- Date: Fri, 23 Feb 2001 15:00:26 -0800 (PST)
Dear CCL'ers,
I am using DFTs (B3LYP and BP86) in G98 to do some
calculations on sc-containing molecules/ions. I would
like to get your helps to solve following problems:
1. For some species, the wavefunctions are unstable.
When I used "Stable=opt" to reoptimize the wf, I found
sometimes the job was aborted because the search did
not lower the energy significantly. (e.g. for ScH+,
the B3LYP wf can be reoptimized, but BP86 wf
reoptimization was aborted.) Do you have special
techniques to deal with this kind problem?
2. Sometimes the Stable=opt works well for some
species with unstable wavefunctions. It can gave a
lower energy, but the spin containation becomes even
higher than the unstable wf. What's the problem?
3. When I calculate frequency in compound job step
after the stable=opt with guess=read and
geom=checkpoint, I find the calculation still uses the
unstable wf and gives athe higher energy in the
output. What's the right way to calculate frequency by
using the reoptimized wf?
Thanks a lot in advance! I am looking forward to your
replies.
Best regards,
Tim Guo
Email: timguo99 { *at * } yahoo.com
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