CCL: Problem with Freq calculation with large basis set and multi-step
job
- From: Cheri A McFerrin <cmcfer1.,,.lsu.edu>
- Subject: CCL: Problem with Freq calculation with large basis set
and multi-step job
- Date: Tue, 30 Jan 2007 13:16:37 -0600
Sent to CCL by: Cheri A McFerrin [cmcfer1 : lsu.edu]
tanguy
1. put a # sign before u in ubmk.
2. remove SP, it's not necessary.
3. remove scf=tight, this is only for optimizations.
4. try it again.
cheri
"Tanguy Van Regemorter tanguy.vr#%#yucom.be"
<owner-chemistry^ccl.net>^ccl.net on 01/30/2007 08:21:20
Please respond to "CCL Subscribers" <chemistry^ccl.net>
Sent by: owner-chemistry^ccl.net
To: "McFerrin, Cheri Ann " <cmcfer1^lsu.edu>
cc:
Subject: CCL: Problem with Freq calculation with large basis set and
multi-step job
Sent to CCL by: "Tanguy Van Regemorter" [tanguy.vr()yucom.be]
Hello everybody,
I would like to perform a frequency analysis with a rather large basis set.
In order to win time, I am using a multi-steps job where I am optimize
first the geometry with a lower basis set then I perform a single point
calculation with a large basis set.
Unfortunatly, when I try to run the program, I obtain the following error
message:
"Illegal IType or MSType generated by parse."
To run the second step, I am writing that:
--link1--
%Chk=CH3
ubmk/6-311+g(3df,2p) Freq SP Guess=Read Geom=AllCheck SCF=Tight
Does anybody know what I am doing wrong ?
Thank you very much !
Best Regards
Tanguy Van Regemorterhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt