I am checking the interaction between two molecules, but when I am trying to optimise, the bonds are breaking, and the original structures are deforming. I want to optimise while retaining their initial structure. There must be a command like geom=connectivity to do such things. Please help.
Muhammad Saad Khan
Dear Soumyadip Ray, the following discussion may help you in your query:
https://www.researchgate.net/post/Why-bonds-breaks-after-the-optimization-in-Gaussian09
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Mustafa M. Kadhim
Dear, I think you should be make two step before the optim.
first make a minimum energy by mopac and second after save the product file as mol then open it in gaussian do a clean structure and maybe it will ready to the calculation.
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