Subject: jaguar

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

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.
Any suggestions are very welcome.
  Best regards, Sanja Sekusak

---

From: Jamal Uddin <[email-masked]>
Date: Mon, 12 Feb 2001 12:50:25 -0600 (EST)

Hello,

In optimizations of cationic transition metal complexes using JAGUAR I get
the following error message: 

 start of program hfig
 initial wavefunction generated automatically from atomic wavefunctions
 
 ERROR: fatal error -- debug information follows
      diasort: Not enough e- to doubly occupy core

For transition metal, there is an effective core potential which I used
for the calculation of neutral molecules too but there were no error
message. I would appreciate any suggestion or help. Thanks,

Jamal Uddin

UW-Madison