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.
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