[QE-users] [SUSPECTED SPAM-Ironport] Geometry of Transition state

[Giuseppe Mattioli]

Dear Parisa
You can use CI-NEB. Look into the documentation of the neb.x code and examples
HTH
Giuseppe

PARISA ALAMDARI <p.alamdari at aut.ac.ir> 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
>
> --
> This email was Anti Virus checked by  Security Gateway.



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>