Hi, I can not optimize a palladium (II) coordination complex in Gaussian 09W, the calculation ends with an error. Should I treat the wave function as an open shell or as a closed shell? Thank you
The job is not yet terminated in your system. Open shell should be used here. You may also try nosymm option in keyword.
I saw your input structure and found it somewhat weird. I think your structure should be an azo material . See attached file.
If you are sure about your structure:
1- Allocate more memory
2- Get the optimized geometry and then perform frequency calculations
3- Use multi-thread calculations
4- Consider open-shell wavefunction
Thank you for your answer, Mr. Sayyed Jalil Mahdizadeh. The structure has been elucidated by X-ray diffraction (attached article, pp. 1274).
Hallo, Hans Floro!
Your system is very large - it contains 662 basis functions. You have not
used %Mem= parameter and thus your calculation has assigned a
standard operational memory size which depends on the parameters
of your computer and its operation system. This might be sufficient
for SCF calculations but not for vibrational analysis.
Another problem might be the standard size of temporary files (again
dependent on your operation system) and it might be necessary to
increase it by the %RWF= parameter.
Best wishes
mb
using gen keyword .
%nprocshared=8
%mem=12GB
# opt freq b3lyp/gen geom=connectivity pseudo=read nosymm scf=(xqc,conver=8)
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