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• 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?

1. 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).
2. P. Balanarayan and Shridhar R. Gadre, J. Chem. Phys., Vol. 119, No. 10, pp. 5037–5043 (2005).
3. 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).
4. 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).
5. 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:
  1. x => (3, +3)
  2. y => (3, +1)
  3. z => (3, -1)