I was trying to do Raman calculation using Gaussian 9 ( I have used DFT, B3LYP,6-31G basis and my molecule was Zinc pthalocyanine ) but I don't see the correct point group. Can anyone please help me?
There is not enough information to give a good answer here. If you did a geometry optimization the threshold for symmetry (since it is never numerically perfect) might be to low. You can specify a lot of options with the key word symmetry. See here:
A hint: G09's manual seems to be offline by a lot of time (at least, it cannot be reached by my current position), however it's fully cached into Google.
It will have some small error, but in real measurements in medium it will also have incorrect point group, so may be it is not so critical. The main problem will be splitting of collective vibrational modes, so you'll need to join vibrational modes with little differences in frequency manually into single active vibration. And there also will be frequency overestimation, that should be corrected: http://cccbdb.nist.gov/vibscalejust.asp
Gaussian should recognize Zinc phthalocyanine as having D4h symmetry. If you run your calculation with lower symmetry, the symmetry labels of the vibrational modes will be incorrect (and doubly degenerate modes may come out as being singly degenerate).
You should set the symmetry to D4h symmetry and then rerun the optimization and frequency analysis. If you cannot set the point group to D4h, use the 'very loose' tolerance setting. If this does not come up as an option, you may need to edit the starting geometry you are using to give it D4h symmetry.
Hi Chris, If I set the point group I am not able to run it. Its showing me error. I set the point group to D4h under the edit tab in the point group. I used DFT, B3LYP ,6-31 G . What else I can do ?
You can run a frequency job without calculating Raman intensities (freq=noRaman). You will get vibrational frequencies and the infrared intensities. This should tell you if your molecule has been optimized to its ground state structure (you should get no imaginary frequencies).
Try computing the Raman intensities when you are sure you have the correct optimized geometry.
Inaccurate quadrature in calDsu problem could be resolved by the following keyword; int(ultrafine). If the molecule has lot of low frequency modes, its better to keep the integration grid ultrafine.
I recently solved the problem of "Inaccurate quadrature in CalDSu" in Gausian 09 by adding the statement (integral=NoXCTest) to the input command line. This statement stops any checking to the accuracy of quadrature calculations.