From owner-chemistry@ccl.net Wed Oct 31 15:45:01 2012 From: "Tymofii Nikolaienko tim_mail*_*ukr.net" To: CCL Subject: CCL: Software for Ab initio DFT calculations Message-Id: <-47816-121031145743-31995-EKAO+3Nd3yugQbCOoFA3uw(~)server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Type: multipart/alternative; boundary="------------030305040802060402000504" Date: Wed, 31 Oct 2012 20:58:13 +0200 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail=ukr.net] This is a multi-part message in MIME format. --------------030305040802060402000504 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit The binaries of NwChem 6.0 compiled for 32-bit Windows under Cygwin are available at http://timn.ho.ua/ccs and Windows-compatible the 6.1.1 version of NwChem is coming soon... 31.10.2012 19:26, Nuno A. G. Bandeira nuno.bandeira],[ist.utl.pt wrote: > On 31/10/2012 15:30, Olasunkanmi Lukman Olawale > walecomuk(_)yahoo.co.uk wrote: >> Dear Subscribers, >> Does anyone know the source of a freeware that can perform Ab initio >> and/or DFT calculations. >> I will prefer WINDOWS based applications. >> Thank you in anticipation of your responses. >> > > * ORCA (http://www.thch.uni-bonn.de/tc/orca/) > * GAMESS (http://www.msg.ameslab.gov/gamess/download.html) > * NWChem (http://www.nwchem-sw.org/index.php/Main_Page) > > The latter you'll need to compile in the cygwin environment. > > Best, > Nuno > > -- > Nuno A. G. Bandeira, AMRSC > C8 - Centro de Química e Bioquímica > FCUL, Campo Grande > Lisbon 1749-016 > PORTUGAL > http://www.researcherid.com/rid/B-6399-2012 > http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa > -- > --------------030305040802060402000504 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit The binaries of NwChem 6.0 compiled for 32-bit Windows under Cygwin are available at http://timn.ho.ua/ccs
and Windows-compatible the 6.1.1 version of NwChem is coming soon...


31.10.2012 19:26, Nuno A. G. Bandeira nuno.bandeira],[ist.utl.pt wrote:
On 31/10/2012 15:30, Olasunkanmi Lukman Olawale walecomuk(_)yahoo.co.uk wrote:
Dear Subscribers,
Does anyone know the source of a freeware that can perform Ab initio and/or DFT calculations.
I will prefer WINDOWS based applications.
Thank you in anticipation of your responses.


* ORCA (http://www.thch.uni-bonn.de/tc/orca/)
* GAMESS (http://www.msg.ameslab.gov/gamess/download.html)
* NWChem (http://www.nwchem-sw.org/index.php/Main_Page)

The latter you'll need to compile in the cygwin environment.

Best,
Nuno

-- 
Nuno A. G. Bandeira, AMRSC  
C8 - Centro de Química e Bioquímica
FCUL, Campo Grande 
Lisbon 1749-016 
PORTUGAL
http://www.researcherid.com/rid/B-6399-2012
http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa
--
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