Author Topic: Structure Optimization with SCS-MP2  (Read 6515 times)

Stefan

  • Jr. Member
  • **
  • Posts: 15
  • Karma: +0/-0
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

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 258
  • Karma: +0/-0
    • Hattig's Group at the RUB
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

  • Jr. Member
  • **
  • Posts: 15
  • Karma: +0/-0
Re: Structure Optimization with SCS-MP2
« Reply #2 on: September 25, 2007, 04:02:25 pm »
Thank you for the information.

Regards, Stefan