CCL: Software for Ab initio DFT calculations



Hi Olasunkanmi,

 

I am not sure how strictly you view your preference for WINDOWS. If CYGWIN is an acceptable platform for you then NWChem should do the trick. The latest development snapshots should build no problem under CYGWIN and can be obtained from http://www.nwchem-sw.org/index.php/Download (to build run: cd nwchem-src-2012-Oct-02; ./contrib/distro-tools/build_nwchem). If you have any questions, please do not hesitate to ask.

 

Good luck,

 

Huub van Dam
Pacific Northwest National Laboratory

Tel:  509-372-6441


 

From: owner-chemistry+hubertus.vandam==pnnl.gov/./ccl.net [mailto:owner-chemistry+hubertus.vandam==pnnl.gov/./ccl.net] On Behalf Of Olasunkanmi Lukman Olawale walecomuk(_)yahoo.co.uk
Sent: Wednesday, October 31, 2012 8:30 AM
To: Van Dam, Hubertus J
Subject: CCL: Software for Ab initio DFT calculations

 

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.

 

Olasunkanmi Lukman Olawale


Current Address:
Department of Chemistry,
Obafemi Awolowo University,
Ile-Ife, Osun State.
Nigeria.

+234-0-80-52401564 Or +234-0-80-67161091