Problem in running AlCl3 molecule with symmetry tag.
Clicked A Few Times
10:15:11 AM PDT - Mon, Jun 12th 2017
Dear users,

      I am trying to run AlCl3 molecule with CAM-B3LYP functional. My input file look like this- 

start AlCl3

geometry units angstroms

  # symmetry D2h

  Al    .000000    .000000  .000000

  Cl    .000000   2.069041  .000000

  Cl   1.791842  -1.034520  .000000

  Cl  -1.791842  -1.034520  .000000



end

basis 

  * library 6-311++G(3df,3pd)

end

dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct

  decomp

  maxiter 1000

mult 1

end

task dft energy

charge 0


I have taken mp2 optimize geometry from here http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/g2geoma.htm .

This input file runs without any problem. Now If I add the line symmetry D2h in the geometry unit it is not running and in the output it gives something like this- Odd number of electrons.Please specify a restricted open-shell or open-shell calculation.

Can anyone please tell me how can I overcome this probllem.


with regards,
Bikash Patra.

Forum Vet
2:29:09 PM PDT - Mon, Jun 12th 2017
d2h or d3h?
This geometry of this molecule has D3h symmetry ... why are you trying to force it to have D2h symmetry?

Clicked A Few Times
8:03:36 PM PDT - Mon, Jun 12th 2017
Sorry, that is a mistake.
But now If I add symmetry D3h then also the same case happens.

Forum Vet
6:13:54 PM PDT - Wed, Jun 14th 2017
Those might be the geometries you are looking for
geometry alcl3_d3h noautoz
symmetry d3h
 Al                   -0.00000000    -0.00000000     0.00000000
 Cl                    1.46303278     1.46303278     0.00000000
 Cl                   -1.99853994     0.53550716     0.00000000
 Cl                    0.53550716    -1.99853994     0.00000000
end
geometry alcl3_d3
symmetry d3
 Al                   -0.00000000    -0.00000000     0.00000000
 Cl                    1.46303278     1.46303278     0.00000000
 Cl                   -1.99853994     0.53550716     0.00000000
 Cl                    0.53550716    -1.99853994     0.00000000
end

Clicked A Few Times
10:13:10 AM PDT - Thu, Jun 15th 2017
Thank you Sir. Now it is working.


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