Dear Parisa
You can use CI-NEB. Look into the documentation of the neb.x code and examples
HTH
Giuseppe
PARISA ALAMDARI <[email protected]> ha scritto:
​Dear QS users,
I used constraint calulation using pw.x to find transition state in
a reaction. Is there any way to maximize the energy of this
estimated TS?
Thanks for your guides,
Best Regards,
Parisa
AUT, Iran
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CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <[email protected]>
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