nwchem-4.6 on CLX

[Sigismondo Boschi]

nwchem 4.6 is now available on CLX.

This version has been installed including also PYTHON support, on demand
of some users.

Python allows to handle complex tasks in an automatic way. If interested
take a look to the python examples (module help nwchem).

However nothing change if you do not use it.

The on-line help have been extended. For more information type:
module help nwchem

To set up the environment for nwchem 4.6 type:
module load nwchem

We have renamed the modulefile, since version 4.6 is totally backward
compatible with respect to 4.5.

The main new capabilities in this version are:
     * CCSD(T) and CCSD[T] for closed- and open-shell systems with
Abelian symmetry (contributed by Alex Auer, University of Waterloo)
     * EOM-CCSD, EOM-CCSDT, EOM-CCSDTQ for excitation energies,
transition moments, and excited-state dipole moments of closed- and
open-shell systems
     * CCSD, CCSDT, CCSDTQ for dipole moments of closed- and open-shell
systems
     * Constraints module that is capable of freezing atom positions and
restraining bond lengths during optimization.

For more information, look at the on-line documentation.

If you want to use the old version (4.5), initialize the environment
with the command:
module load nwchem-4.5

--
Sigismondo Boschi, Ph.D.               tel: +39 051 6171559
CINECA (High Performance Systems)      fax: +39 051 6137273 - 6132198
via Magnanelli, 6/3                    http://instm.cineca.it
40033 Casalecchio di Reno (BO)-ITALY   http://www.cineca.it