TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: antti_karttunen on February 20, 2008, 09:58:25 AM

Title: Ricc2 future developments
Post by: antti_karttunen on February 20, 2008, 09:58:25 AM

Hello,

First I must say that the current RI-MP2 features in ricc2 are already very impressive, SCS-MP2 being a very nice addition. However, what would be the probability of seeing the following two features in ricc2 some day:

1) Parallel implementation of RI-MP2 gradients for non-abelian point group symmetries.

2) Analytic RI-MP2 second derivatives (preferrably with efficient parallel implementation  :))

Title: Re: Ricc2 future developments
Post by: christof.haettig on March 04, 2008, 10:22:27 AM

Hi,

both points are on the to-do list (as many other things). The fixes for non-abelian point groups in parallel calculations
might come with 5.11, but I don't promise anything.

Analytic second derivatives for MP2 is a major task. Maybe a TM 6.x version...

Christof