Author Topic: Doubts with Molecular Orbitals  (Read 1598 times)

inozerox

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Doubts with Molecular Orbitals
« on: April 01, 2016, 01:18:25 pm »
Hello everyone!

I hope you to be fine.

I am running a geometry optimization using a particular small basis. In the future, I would like to run a geometry optimization using a bigger basis, taking as starting geometry the result obtained in geometry optimization mentioned above.

I have a question.

Can turbomole use the final orbital obtained with small basis as starting orbitals for geometry optimization using bigger basis?

Cheers 

Arnim

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Re: Doubts with Molecular Orbitals
« Reply #1 on: April 01, 2016, 01:51:31 pm »
Hi!

yes, define can perform blowup to transform the MOs in the new basis.

Try something like this:
cpc xxx
run define, change the basis set, and type in "OCCUPATION NUMBER & MOLECULAR ORBITAL DEFINITION MENU"
use xxx/control

Cheers,

Arnim

inozerox

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Re: Doubts with Molecular Orbitals
« Reply #2 on: April 01, 2016, 04:56:11 pm »
Thanks for your answer.

I have one new question:

is cpc a command that i must type in my working directory?

Is xxx the name of MOs file?

Thank you so much

inozerox

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Re: Doubts with Molecular Orbitals
« Reply #3 on: April 02, 2016, 02:54:53 pm »
Dear Arnin

I could do it!!!

Thank you so much :)