Author Topic: Structure Optimization with SCS-MP2  (Read 13508 times)

Stefan

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Structure Optimization with SCS-MP2
« 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
« Last Edit: September 03, 2007, 03:43:41 PM by Stefan »

christof.haettig

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Re: Structure Optimization with SCS-MP2
« Reply #1 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

Stefan

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Re: Structure Optimization with SCS-MP2
« Reply #2 on: September 25, 2007, 04:02:25 PM »
Thank you for the information.

Regards, Stefan