iOpenShell » Q-Chem specific questions » How to specify ECPs for BASIS2 basis?

How to specify ECPs for BASIS2 basis?

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Author Post
Member
Registered: Jan 2018
Posts: 2
I want to calculate the energy for CH3I. But the SCF energy is converged to some local minimum. I want to use BASIS2 for an initial guess calculation. I tried 6-311G**, it doesn't help. For other bases, they all have ECPs. Do we have a way to specify ECPs for basis2? Such as $ecp2?


What would be a good choice of BASIS2 for I? Does anyone have experiences?

Thanks a lot!

~Laura
Administrator
Registered: Oct 2017
Posts: 4
You can try to use ECP = gen in rem section and to specify $ecp manually, but I am not sure that it will work.

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iOpenShell » Q-Chem specific questions » How to specify ECPs for BASIS2 basis?