CCL:G: Gaussian 09 - optimization (c4v point group of butadiene)
- From: Cina Foroutan-Nejad <canyslopus!=!yahoo.co.uk>
- Subject: CCL:G: Gaussian 09 - optimization (c4v point group of
butadiene)
- Date: Mon, 3 Nov 2014 16:52:50 +0000
Hi Ali,
Cyclobutadiene local minimum structure is indeed D_2h not D4h. So, if you are
looking for the local minimum structure, you already did your job well.
The D4h structure is a TS (one imaginary frequency) and you may not get it with
DFT or any other single reference method. For optimizing D4h structure that is a
text book example of a molecule with multireference character you must run your
calculations at (at least) CAS(4,4) computational level.
Good luck
Cina
------------------------------------
Cina Foroutan-Nejad, PhD
National Center for Biomolecular Research,
Masaryk University, Brno,
Czech Republic
https://muni.academia.edu/CinaForoutanNejad
On Monday, 3 November 2014, 16:17, Ali Fu arifnenu^^gmail.com
<owner-chemistry(-)ccl.net> wrote:
Sent to CCL by: "Ali Fu" [arifnenu ~ gmail.com]
Hello everyone...
I am a novice in gaussian calculations, I have tried to run optimization
of cyclobutadiene with D4h/C4v symmetry (obtained in gaussview point group
symmetry) with B3LYP/6-31G* basis set. But the output file modifies this to
PG=D02H. How can I get the output same with the input PG=C04V?
All responses, I will appreciate
Ali Fu
arifnenu**gmail.com
-= This is automatically added to each message by the mailing script =-
To recover the email address of the author of the message, please change
the strange characters on the top line to the (-) sign. You can also
look up the X-Original-From: line in the mail header.
E-mail to subscribers: CHEMISTRY(-)ccl.net or use:
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
=
Subscribe/Unsubscribe:
Before posting, check wait time at: http://www.ccl.net
http://www.ccl.net/spammers.txt
RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/