Subject: Re: CCL:free sowftware for ab-initio calculation

From: Hermes Fernandes de Souza <[email-masked]>
Date: Mon, 4 Jun 2001 10:03:03 -0300

On Fri, Jun 01, 2001 at 11:47:13AM +0200, Mirco Meniconi wrote:
> Dear all,
> 
> I am looking for a free software capable of performing
> DFT and ab-initio calculations.
> do you know anything?
> 

You can take a look in nwchem 

http://www.emsl.pnl.gov:2080/docs/nwchem/

The following quantum mechanical methods are available to
calculate energies and analytic first derivatives with respect to
atomic coordinates. Second derivatives are computed by finite
difference of the first derivatives. 

   Self Consistent Field (SCF) or Hartree Fock (RHF, UHF,
   high-spin ROHF). 
   Gaussian Density Functional Theory (DFT), using many local
   and non-local exchange-correlation potentials (RHF or UHF)
   with formal  and  scaling. 
   Spin-orbit DFT (SODFT), using many local and non-local
   exchange-correlation potentials (UHF). 
   MP2 including semi-direct using frozen core and RHF and
   UHF reference. 
   Complete active space SCF (CASSCF). 
> 
> 
> 
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-- 
Hermes
[email-masked]