Doubts with Molecular Orbitals

[inozerox]

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]

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]

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]

Dear Arnin

I could do it!!!

Thank you so much