Subject: CCL:Jaguar SCF problem

From: Schrodinger Technical Support <[email-masked]>
Date: Mon, 12 Feb 2001 09:00:33 -0800 (PST)

Hello Sanja,

The best way to deal with this kind of SCF convergence problem is to
include the "iacscf=1" keyword setting in the &gen section of your input
file.  This keyword was especially developed to handle troublesome SCF
convergence.  It automatically increases the accuracy and also employs a
variable vshift to stabilize the SCF.  This keyword is documented in Table
8.6.22 of the Jaguar manual. 

Sincerely,

Dale Braden

----------------------------------------------------------------------
Schrodinger Technical Support | http://www.schrodinger.com
[email-masked] | 503-299-1150 | 503-299-4532 (fax)
Schrodinger, Inc. | 1500 SW First Ave. Suite 1180, Portland OR 97201
----------------------------------------------------------------------

Date: Mon, 12 Feb 2001 10:38:32 +0100
From: Sanja Sekusak <[email-masked]>
To: [email-masked]
Subject: CCL:jaguar

Hi everybody,

recently I started using Jaguar program from
Schroedinger Inc. For some of the systems I
obtained error messages like:

       t  p  i  c  r                               RMS    maximum
       e  d  i  u  i                     energy  density   DIIS  
       r  t  s  t  d     total energy    change  change    error 
  
etot   1  N  N  2  U -2481.51723473844           3.2E-01  2.6E-01
etot   2  Y  Y  6  M -2486.10562276824  4.6E+00  1.0E-02  1.5E-01
  ERROR: fatal error -- see standard output
etot   3  N  N  2  U -2699.88618055683  2.1E+02  1.0E-02  1.5E-01
Error: jaguar died in program scf

Sometimes this problem can be solved using a fine grid for the dft
calculation, but in some cases I couldnt get around it.