TURBOMOLE Users Forum

TURBOMOLE Modules => Mpgrad and Rimp2 => Topic started by: Stefan on August 30, 2007, 07:15:03 PM

Title: Structure Optimization with SCS-MP2
Post by: Stefan on August 30, 2007, 07:15:03 PM

Hello,

I want to carry out a structure optimization employing the SCS-MP2 method. Regardless, I have found out how to perform a single point calculation, but not a structure optimization. Is a structure optimization employing the SCS-MP2 method possible? 

Best regards, Stefan

Title: Re: Structure Optimization with SCS-MP2
Post by: christof.haettig on September 05, 2007, 12:18:48 PM

Structure optimizations with SCS-MP2 are not available in TM V5.9 (or V5.9.1).

It is planned to make SCS-RIMP2 energies and gradients available in the ricc2 module with the next
Turbomole Release which is scheduled for the end of 2007.

Christof

Title: Re: Structure Optimization with SCS-MP2
Post by: Stefan on September 25, 2007, 04:02:25 PM

Thank you for the information.

Regards, Stefan