CCL:G: ERROR TRANSITION STATE CALCULATION
- From: "Ol Ga" <eurisco1,+,pochta.ru>
- Subject: CCL:G: ERROR TRANSITION STATE CALCULATION
- Date: Tue, 1 Sep 2009 03:59:46 -0400
Sent to CCL by: "Ol Ga" [eurisco1%%pochta.ru]
Dear Carlos Pereira da Silva,
I use similar input in many cases - it works very well. I can explain my choice:
gdiis - very good optimisation method
noeigen - if you have bad starting point for TS search, possible you will get
more than one imaginary freq. Hence, the job will be aborted without keyword
noeigen. Be carefull!
xqc - it solves problem with bad SCF convergence.
Sincerely,
Ol Ga
PS: I advice you to find in internet Gaussain 03 Manual.
*****************************
Hello Eurisco.
you can detail the commands?
- gdiis
- noeigen
- xqc
THANKs
2009/8/31 Ol Ga eurisco1]*[pochta.ru <owner-chemistry---ccl.net>
Sent to CCL by: "Ol Ga" [eurisco1() pochta.ru]
Dear Carlos Pereira da Silva,
It is better to use the following input section
%chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk
%mem=900mb
%nproc=1
#p opt=(calcfc,ts,maxcycle=100,gdiis,noeigen) rb3lyp/lanl2dz #geom=connectivity
scf(xqc,maxcycle=450)
Sincerely,
Ol Ga
PS: geom=connectivity with connectivity data after coordinates is not required
for DFT calculations
**************************
HELP-ME PLEASE...
ERROR DETAILS
=====================================================================
INPUT
=====================================================================
%chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk
%mem=900mb
%nproc=1
#p opt=(calcfc,ts) rb3lyp/lanl2dz geom=connectivity scf=maxcycle=450 test
.
=====================================================================
WINDOW IN WIN XP
=====================================================================
Severe Error Message # 2070
The processing of the last link ended abnormally.
All processing has been aborted.
=====================================================================
OUTPUT
=====================================================================
EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL.
-- ST. BERNARD OF CLAIRVAUX
Error termination request processed by link 9999.
Error termination via Lnk1e in C:\G03W\l9999.exe at Mon Aug 31 08:27:32 2009.
Job cpu time: 0 days 7 hours 57 minutes 35.0 seconds.
File lengths (MBytes): RWF= 605 Int= 0 D2E= 0 Chk= 16 Scr=
1
=====================================================================
NOW I'AM TESTING WITH...
%chk=C:\Documents and Settings\Gaussian\Desktop\ET\3b-QST2-EMIN.chk
%mem=900mb
%rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw
#p opt=(calcfc,ts) b3lyp/lanl2dz scf=(maxcycle=600) test MaxDisk=1960MW
.IS OK ?
--
Carlos Pereira da Silva
http://Carlosps.110mb.com
carlosps1985,+,gmail.com
(86)99223852
--
Carlos Pereira da Silva
http://Carlosps.110mb.com
carlosps1985---gmail.com
(86)99223852