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TURBOMOLE Users Forum
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TURBOMOLE Modules
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Jobex: Structure Optimization and Molecular Dynamics
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Doubts with Molecular Orbitals
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Topic: Doubts with Molecular Orbitals (Read 7069 times)
inozerox
Full Member
Posts: 29
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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
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Arnim
Developers
Sr. Member
Posts: 253
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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
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inozerox
Full Member
Posts: 29
Karma: +0/-0
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
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inozerox
Full Member
Posts: 29
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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
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TURBOMOLE Users Forum
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TURBOMOLE Modules
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Jobex: Structure Optimization and Molecular Dynamics
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Doubts with Molecular Orbitals