Hello,
Turbomole 5.9.1 is available now. Please send an email to the Turbomole support,
turbomole (at) cosmologic (dot) de, to get access to the latest version.
There are two major changes:
1. Bug with reducible E representations has been fixed.
2. Parallel version is now based on HP MPI instead of MPICH2
a) HP MPI comes with Turbomole, there is no need to install it
b) no license key is needed for HP MPI, Turbomole will run 'out of the box'
c) HP MPI is able to run on several different interconnects like
TCP/IP, SMP, Infiniband, Myrinet, Quadrix, ...
see:
http://h21007.www2.hp.com/dspp/tech/tech_TechDocumentDetailPage_IDX/1,1701,1238,00.html d) i686-pc-linux-gnu version, i.e. the generic IA32 version, is still running
under MPICH2.
There are several minor changes:
1. RI-R12-MP2 bug fixed
2. EM64T binaries for large input files are more stable now
3. statpt is able to fix Cartesian coordinates
4. statpt: more stable internal coordinates
5. ricc2 is able to plot properties on grids like potential, electric field, el.
field gradients, etc.
6. NumForce bug when having fixed Cartesian coordinates fixed
7. define bugs (basis set change, delete atom with ECPs, ...) fixed
8. jobbsse bug with ECPs fixed
9. tmole bug when scanning torsions fixed
10. several minor bugs fixed
Please replace all Turbomole 5.9.0 installations by version 5.9.1
Your Turbomole Support Team
