ReSpect
Description
ReSpect (Relativitic Spectroscopy) is a free, parallel chemistry program for relativistic calculations of atomic and molecular spectroscopic properties (NMR, EPR/ESR). Since the underlying theory combines a fully relativistic Dirac approach with all-electron Kohn-Sham density functional theory (DFT), ReSpect offers unique capabilities, both in terms of accuracy and efficiency, to study the spectroscopic parameters of molecules with heavy elements.
License
Free for non-commercial use.
Usage
Upcoming modulesystem change alert!
Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.
You can test the new version now by adding a line
source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules
to your script before loading a module. Then, you can list all versions of respect and load default version of respect as
module avail respect/ # list available modules module load respect # load (default) module
If you wish to keep up to the current system, it is still possible. Simply list all modules by
module avail respect
and choose explicit version you want to use.
$ module add respect # current version 5.1.0
$ respect # basic command PLUS OPTIONS, e.g.
$ respect --scf --inp=h2se --scratch=${SCRATCHDIR} # run SCF with h2se.inp input file
Documentation
For documentation, tutorials and examples see ReSpect homepage.