TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: inozerox on April 01, 2016, 01:18:25 PM
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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
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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
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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
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Dear Arnin
I could do it!!!
Thank you so much :)