ReSpect

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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.

Availability

Version 5.1.0

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.

Licence

Free for non-commercial use.

Program administrator

meta@cesnet.cz

Homepage

http://www.respectprogram.org/index.html