CCL:G: Gaussian 09 - optimization (c4v point group of butadiene)



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
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