julX
Simulation of molecular magnetic data

julX is designed as an easy-to use and self-contained spin-Hamiltonian program for the visualization and simulation of magnetic susceptibility data from powder samples or frozen solutions of small molecular systems with up to four coupled spins with local multiplicities up to S_i = 5/2.

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Please note: The page for ORCA has changed.
The new webpage is http://www.thch.uni-bonn.de/tc/orca/ .

- An ab initio, DFT and semiempirical SCF-MO package -

The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from U. Becker, F. Wennmohs, D. Ganiouchine and T. Petrenko. The binaries of ORCA are available free of charge for academic users for a variety of platforms.

ORCA is a flexible, reasonably efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to correlated ab initio methods. It can also treat environmental and relativistic effects.

Due to the user-friendly style, ORCA is considered to be a helpful tool not only for computational chemists, but also for chemists, physicists and biologists that are interested in developing the full information content of their experimental work with help of calculations.

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