CCL: Can somebody help me??
- From: "Abrash, Sam" <sabrash{:}richmond.edu>
- Subject: CCL: Can somebody help me??
- Date: Sat, 25 Feb 2012 00:51:31 -0500
Sent to CCL by: "Abrash, Sam" [sabrash_+_richmond.edu]
Usually you need to send a little more of the output file. The preceding lines
usually help in diagnosis. However, whenever I see that error it's because my
calculation has exceeded the maximum number of Berny steps without converging
the geometry. So first check to see if that's the case.
If it is, you need to distinguish between lack of convergence because of
insufficient steps, lack of convergence because the structure is oscillating
between two (or more) equivalent geometries on a shallow potential, or whether
the geometry is diverging. A graphical user interface can be useful in
visualizing the progress of the optimization.
If the former is the case, just restart the calculation with additional berny
steps.
If the middle is the case, you can reduce the stepsize or try other tricks to
force the structure down to the bottom of the well.
If the latter is the case, make sure your initial geometry was physically
reasonable and try again with a different starting geometry.
Sam Abrash
________________________________________
> From: owner-chemistry+sabrash==richmond.edu---ccl.net
[owner-chemistry+sabrash==richmond.edu---ccl.net] On Behalf Of Rogelio Alejandro
Delgado roge_16:-:hotmail.com [owner-chemistry---ccl.net]
Sent: Friday, February 24, 2012 1:54 PM
To: Abrash, Sam
Subject: CCL: Can somebody help me??
Sent to CCL by: "Rogelio Alejandro Delgado" [roge_16 : hotmail.com]
I did a OPT FREQ calculations for a organotin molecule, i got this line in the
.out file
Error termination request processed by link 9999.
Error termination via Lnk1e in /home/g09/l9999.exe at Wed Feb 22 03:05:24 2012.
Job cpu time: 2 days 18 hours 49 minutes 41.7 seconds.
File lengths (MBytes): RWF= 342 Int= 0 D2E= 0 Chk= 32 Scr=
1
Ive been looking for a solution but I have not found it, can somebody help me
too solove this please?.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt