Author Topic: Converged MOs using ECP Basis as starting MOs for other calculation  (Read 2285 times)

inozerox

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Dear everyone.

I hope you to be fine!!

I am asking this time because I have had a problem using MOs sub-module from define module.

I am trying to run a geometry optimization using a big basis. I am using as beginning MOs, a generated one from ECP basis calculation. For This, I do a blow-up using ECP MOs as starting orbitals and this process is carried out.

However, when I run the calculation, This don't converge and Turbomole begins to make mistakes with this orbitals.

How may I do a correct performance in the blow-up process using MOs originated by ECP Basis?

Cheers   

Arnim

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Re: Converged MOs using ECP Basis as starting MOs for other calculation
« Reply #1 on: April 05, 2016, 02:32:32 pm »
Hello!

This will only work, if you have the same ECP for the small and for the large basis set. If the number of electrons in the ECP differs, you will add charge to your systems.

Please check the charge in the calculation, which does not converge. You will probably find that it is not what you intended. In that case, you can not use blow-up :(

Best,

Arnim

inozerox

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Re: Converged MOs using ECP Basis as starting MOs for other calculation
« Reply #2 on: April 09, 2016, 11:18:00 am »
Thanks :)