Ritwik Kavathekar

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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(More)
A web-interface for geometry optimization of large molecules using a linear scaling method, i.e., cardinality guided molecular tailoring approach (CG-MTA), is presented. CG-MTA is a cut-and-stitch, fragmentation-based method developed in our laboratory, for linear scaling of conventional ab initio techniques. This interface provides limited access to(More)
Topographical analysis of the molecular electrostatic potential (MESP) along a reaction path is employed for bringing out sequential electronic reorganizations for 1,3-dipolar cycloadditions of ethyne to fulminic acid as well as diazomethane. A simple and consistent set of rules for portraying electronic mechanisms of chemical reactions using the MESP(More)
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