TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: inozerox on April 01, 2016, 01:18:25 PM

Title: Doubts with Molecular Orbitals
Post by: inozerox 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 
Title: Re: Doubts with Molecular Orbitals
Post by: Arnim 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
Title: Re: Doubts with Molecular Orbitals
Post by: inozerox 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
Title: Re: Doubts with Molecular Orbitals
Post by: inozerox on April 02, 2016, 02:54:53 PM
Dear Arnin

I could do it!!!

Thank you so much :)