Subject: Jaguar SCF convergence problem

From: "d. wanapun" <dwanapun)at(yahoo.com>
Date: Fri, 20 Feb 2004 08:35:36 -0800 (PST)

I use Jaguar to do the transiton state optimization. After it ran for few "move" this error has aborted the program. Please let me know how to fix it ( I use the default convergence criteria and calculation)
 
etot  34  N  Y  2  U    -861.39759988837 -8.8E-04  4.9E-04  1.0E-02
etot  35  Y  Y  6  M    -861.39768273142  8.3E-05  1.4E-03  1.1E-02
etot  36  N  Y  2  U    -861.39744731698 -2.4E-04  1.3E-03  9.7E-03
etot  37  Y  Y  6  M    -861.39731229606 -1.4E-04  3.9E-03  8.6E-03
etot  38  N  Y  2  U    -861.39671459558 -6.0E-04  4.0E+00  5.5E-03
etot  39  Y  Y  6  M    -952.94965913702  9.2E+01  1.3E+00  2.4E+01

  ERROR: fatal error -- debug information follows
etot  40  N  N  2  U    -905.48656491620 -4.7E+01  1.3E+00  2.4E+01
  aborting scf due to large energy change

Thanks 
D.

D. Wanapun
dwanapun)at(yahoo.com

---------------------------------
Do you Yahoo!?
Yahoo! Mail SpamGuard - Read only the mail you want.