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

Abstract

WebMO 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

Crystal structure, Hirshfeld surface analysis and DFT study of 2,2′′-({[(1E,1′E)-(diselanediyl)bis(2,1-phenylene)]bis(methaneylylidene)}bis(azaneylylidene))bis[3′,6′-bis(diethylamino)-4a',9a'-dihydrospiro[isoindoline-1,9′-xanthen]-3-one]

“…A density functional theory (DFT) geometry-optimized molecular orbital calculation (WebMOPro; Polik & Schmidt, 2021) with the GAUSSIAN 16 programme package (Frisch et al, 2019) employing the B3LYP functional and 6-31 G(d) basis set (Becke, 1993) was performed on the title compound.…”

Computational Chemistry in the Undergraduate Classroom – Pedagogical Considerations and Teaching Challenges

“…As an alternative to a complete CC course, the Psi4Education project [27] was built as a set of separated CC modules that can be integrated into several courses. Common to all of these modules is the usage of the Psi4 electronic structure package [28] and either the WebMO interface [11] or the Chem Compute Science Gateway [8,29] The exercises were developed from a physical chemistry perspective, emphasizing the computations and insights one can gain from them. While different types of problems are incorporated in this set of modules, the question of what is the best computational method to use for each problem does not rise; instead, specific instructions regarding the methods are given in each case.…”

“…Some of these software are provided free of charge with a web-based interface. [8][9][10][11] These features make them easily accessible to non-expert users as well as to chemical educator interested in integrating computational knowledge and skills in the undergraduate chemistry curriculum. [7] Altogether, using computational methods provide opportunities to create an authentic learning experience as students use state-of-the-art research tools and analyze the results of their own calculations rather than relying on published data.…”

Free and Open Source Software for Computational Chemistry Education

“…In the early 2000s, the WebMO package introduced a web-based approach to computational chemistry education, where the quantum chemistry software packages only need to be installed and maintained on a central server, and the teachers and students can then access the software through a web browser interface. 21,22 A number of quantum chemistry software packages have been integrated with WebMO whose integrated molecular editor and analysis tools make it a rather low-barrier interface to quantum chemistry. As the users thus only need a web browser to access the computing software, WebMO was the first tool to enable a bring your own device (BYOD) paradigm in computational chemistry, in which the students can use their personal devices to take part in the teaching.…”