News and Announcements => News and Announcements => Topic started by: uwe on November 25, 2019, 09:26:29 am

Title: Turbomole 7.4.1 released
Post by: uwe on November 25, 2019, 09:26:29 am
Dear Turbomole Users,

Turbomole version 7.4.1 has been released, this is a bugfix version for 7.4 and mainly resolves technical issues with Intel MPI.

Initially it was assumed that there is a bug in riper when using ECPs, but this turned out to be not correct, see Marek Sierkas findings:

After running extensive test and comparing with other programs using the
same ECP and basis sets, it turned out that the ECP implementation in
Riper is correct. The reason for the strange results is the parameterization
of the default Stuttgart ECP [D. Andrae, U. Haeussermann, M. Dolg,
H. Stoll, H. Preuss, Theor. Chim. Acta 77 (1990) 123.]. These ECP were
not derived to describe periodic systems, in particular metals and metal
surfaces. They were fitted to reproduce calculations on atoms and very
small molecules.

see the full post here: http://www.turbo-forum.com/index.php/topic,1166.0.html

The changes included in 7.4.1 are:

Bugfixes for TmoleX: