TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: liwq324 on October 06, 2016, 08:46:11 AM

Title: Lattice parameters optimization in riper ?
Post by: liwq324 on October 06, 2016, 08:46:11 AM
Hello

Do anybody know if lattice parameters can be automatically optimized using riper ?

Thank you in advance !

Regards,
Lein
Title: Re: Lattice parameters optimization in riper ?
Post by: christof.haettig on October 06, 2016, 05:46:13 PM
Its on Mareks todo list. maybe for 2017 or 2018...
Title: Re: Lattice parameters optimization in riper ?
Post by: turbomaster on October 08, 2016, 11:46:08 AM
It will most probably be available in the next release.
Title: Re: Lattice parameters optimization in riper ?
Post by: JakubV on December 11, 2022, 12:30:06 PM
Hello,

thank you.
As of now, in 2022, has it been implemented in some Turbomole version, please?

Best regards,
JakubV
Title: Re: Lattice parameters optimization in riper ?
Post by: uwe on December 12, 2022, 10:42:45 AM
It was released in 2017, see https://forum.turbomole.org/index.php/topic,1092.0.html ('periodic boundary conditions: optimization of unit cells').

Hence it is available since Turbomole version 7.2. At the moment (December 2022) the latest version is 7.7