WebMO: Web‐based computational chemistry calculations in education and research

Abstract

AbstractWebMO is a web‐based interface for all major quantum chemistry programs. WebMO uses a server–client architecture that installs on a single server or cluster computer and provides access to state‐of‐the‐art computational chemistry programs from a standard web browser. The web interface provides a 3‐D molecular editor, pre‐defined calculations types, job submission and monitoring, visualization of results, and user management tools. Barriers to using state‐of‐the‐art computational chemistry in teaching and research are minimized through WebMO's universal accessibility, its intuitive and uniform interface to all programs, no software to install on client computers, and support for multiple users with a single instance. Applications of WebMO throughout the undergraduate curriculum are provided. The extensible open‐architecture design allows for collaboration among educators, researchers, quantum chemistry program developers, and the WebMO interface developers.This article is categorized under: Computer and Information Science > Visualization Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry