I have tried to do a scan (TD-DFT) of the dihedral angle of the double bond with CAM-B3LYP functional in the ground state and the job is getting terminated after some steps. The hydrogen at the double bond is not moving with the dihedral angle and at a later stage, the structure is getting distorted and thus being terminated. What excatly can I do to study this cis trans isomerization of the double bond ???
I've run the input as a simple test and I see what you mean by "scanning the dihedral angle". It fails for me as well, which doesn't surprise me to be honest. Since you mentioned TD-DFT: You don't seem to be calling a TD calculation anywhere in your input, so the entire thing will just stay in the ground state all the time. And deforming the double bond like that will obviously lead to peculiar electronic structures.
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Mr. Matthias Heger
I've also tried with TD = (root=1, singlets) ie S1 state. But I encountered the same problem. The structure is getting deformed, where one of the hydrogens is not moving with dihedral angle throughout the scan.
Ms. Bojidarka B. Ivanova
Can you please tell me how to do the conformational analysis?? Is it a method other than this PES scan??
Thanks
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