WebProp: web interface for ab initio calculation of molecular one-electron properties

Ganesh, V. ; Kavathekar, Ritwik ; Rahalkar, Anuja ; Gadre, Shridhar R. (2008) WebProp: web interface for ab initio calculation of molecular one-electron properties Journal of Computational Chemistry, 29 (3). pp. 488-495. ISSN 0192-8651

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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/jcc.208...

Related URL: http://dx.doi.org/10.1002/jcc.20802


This note describes the features and implementation issues of WebProp, a web-based interface for evaluating ab initio quality one-electron properties. The interface code is written in HTML and Python, while the backend is handled using Python and our indigenously developed code INDPROP for property evaluation. A novel feature of this setup is that it provides a simple interface for computing first principle one-electron properties of small to medium sized molecules. To facilitate computation of otherwise expensive calculations on large molecular systems, we employ the Molecular Tailoring Approach (MTA) developed in our laboratory to obtain the density matrix (DM). This DM is then employed for computing the one-electron properties of these systems. The backend transparently handles jobs submitted by the user and runs them either on a single machine or over a grid of compute nodes. The results of the calculations, which include the summary and the files necessary for visualization of one-electron properties, are e-mailed to the user. The user can either directly use the data or visualize it using visualization tools such as UNIVIS-2000 or Drishti.

Item Type:Article
Source:Copyright of this article belongs to John Wiley and Sons, Inc.
Keywords:Web interface; Ab initio codes; One-electron properties; Electrostatic potential; Electron density; Electron momentum density; Topography; Molecular tailoring approach
ID Code:10563
Deposited On:04 Nov 2010 05:07
Last Modified:31 May 2011 09:16

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