I has a system in which I am optimizing a molecule with methanol and water molecules at B2PLYPD/6-311++(2p,d) level of theory with maxstep =10, tight convergence criteria and ultra-fine integration grid. In this system I am getting a flat potential energy surface as shown in the attached figure. I have tried scf=qc but result is same. How to rectify the problem?
I am using Gaussian 09 revision D.01
Mr. Singh,
This which you have presented does not represent PES. Now, you should use the coordinates of the latest optimization step and should carry out ADMP, BOMD and TSH. At the minimum/minima of the PES obtained due to the latter methods you should further carry out frequency analysis.
thank you very much Bojidarka B. Ivanova for the quick reply. I will try these methods.
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