Updates: (10th July 2008)
- The user based grid selection tool is now updated with the new MeTA Studio graphics pipeline that doesnot require you to have Java3D installed.
- Article Update: A report describing WebProp has been published in J. Comput. Chem.
- If you have any queries, problems or suggestions please mail us at: webprop -at - chem -dot- unipune -dot- ernet -dot- in
- Users can now define their own grid using MeTA Studio viewer embedded as applet.
- Now you can submit jobs with in MeTA Studio, using a WebProp widget which can be downloaded from here. If you are interested in trying out MeTA Studio for windows, an installer is available here. For other OSs try out a generic package available here.
- Experimental: Support for MTA/CG-MTA** based property evaluation added. Now jobs with more than 50 atoms (but less than 200 atoms) will be computed using MTA/CG-MTA algorithm. Currently only sto-3g, 3-21g, 6-31g, 6-31g* and 6-31g** basis sets are supported due to constrained computational resources.
- The following atoms are tested to be working correctly for WebProp: H, B, C, N, O and P. Other atoms: Si, Cl, F, S, K and Na are also supported but have not been tested so far.
- WebProp Google Toolbar button support added. To use this feature, you need to download latest Google Toolbar for your browser from http://toolbar.google.com
- FIELD calculations of MESP/MED are being included and is currently being tested
- An option to submit the job on an Experimental Grid is added. This is purely on testing basis, use at your own risk!
- We are back again! Now with a new version that allows you to choose multiple properties to be calculated with a single Job ID. There has also been minor changes in the UI and Job submission procedure.
THE SITE IS DOWN FOR MAINTAINANCE TILL 8th MARCH 2007
- Support for Multipole moments calculation added
- Support for Drishti RAW files added when performing FUNCTION calculations
- MOMDEN function evaluation added
What is Webprop?
Webprop is a Web interface for performing ab initio one-electron property evalulation (at present ESP and ED) along with automatic topography calculation. For details on the calculations and the methods used please see the following references:
- Program UNIPROP, the molecular property calculation package developed at Theoretical Chemistry Group, Department of Chemistry, University of Pune, Pune; see S. V. Bapat, R. N. Shirsat, and S. R. Gadre, Chem. Phys. Lett. 200, 373 (1992).
- P. Balanarayan and Shridhar R. Gadre, J. Chem. Phys., Vol. 119, No. 10, pp. 5037–5043 (2005).
- Ab initio Quality One-electron Properties of Large Molecules: Development and Testing of Molecular Tailoring Approach K. Babu and Shridhar R. Gadre J. Comput. Chem. 24, 484, (2003).
- Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals K. Babu, V. Ganesh, S. R. Gadre and N. E. Ghermani Theor. Chem. Acc. 111, 255 (2004).
- Molecular Tailoring Approach for geometry optimization of large Molecules: Energy Evaluation and Parallezation strategies V. Ganesh, R. K. Dongare, P. Balanarayan and S. R. Gadre J. Chem. Phys. 125, 104109 (2006).
Instructions for Using Webprop:
- Follow online instruction of providing a valid e-mail address, the verification code etc.
- Please be careful while providing the e-mail, as your job output will be sent to this address when it completed.
- After the verification process, you will be asked about the input for the job to run (like basis, coordinates etc).
- Note that only RHF closed shell calculation is supported in the current version.
- Follow the instruction on individual pages for further details.
- After you submit the job, it will be queued on the Department of Chemistry server and will be run on First Come First Serve basis.
- The output with timing information will be mailed to the address you provided while submitting the job.
- For Topography calculation note that the critical points are labelled with the following convention:
- x => (3, +3)
- y => (3, +1)
- z => (3, -1)