CCL:G: G09: ONIOM error: Maximum number of microiterations cycles
exceeded!
- From: "Vera Cathrine"
<vera.cathrine|*|yahoo.com>
- Subject: CCL:G: G09: ONIOM error: Maximum number of microiterations
cycles exceeded!
- Date: Tue, 13 Mar 2012 13:00:30 -0400
Sent to CCL by: "Vera Cathrine" [vera.cathrine ~ yahoo.com]
Hello All,
I would like to perform a geometry optimization using ONIOM (QM/MM) method and
electronic embedding (EE). To achieve convergence I have first optimized my
system using mechanical embedding (ME). The ME optimization terminated normally.
Then I tried to optimize the geometry with the same method but with electronic
embedding (EE). I am encountering the following error:
ONIOM: Microiterations cycle 26 out of a maximum of 25
Maximum number of microiterations cycles exceeded!
Terminating job.
Error termination via Lnk1e in /usr/local/gaussian/g09/l120.exe at Tue Mar 13
17:17:49 2012.
my route section reads as
#p oniom(pm3:amber)=embed geom=connectivity opt=(quadmac,maxstep=10,ma
xcycle=512) iop(2/15=3) nosymm
I also tried to change some default optimization criteria but all failed.
I would thank you for any suggestion to fix this error.
Best wishes,
Vera