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Research Computing Service, Geophysical Institute
Department of Chemistry & Biochemistry, College of Natural Science & Mathematics

This page was updated 10-14-2021.
WebMO is a web application that takes users' graphical and text input, and constructs input files for the installed computational software. The backend quantum mechanics program at this site is Gaussian 09. The user can check the progress of the calculation at any time, and when it is finished, the output is summarized in graphical format. For more details visit WebMO, inc.
 
Any person with a current UA username and password may use this site. *Logins must originate from UAF campus computers, or computers connected to campus via VPN.* Only an internet browser such as Firefox or Chrome is required to run the WebMO app, or to carry out Gaussian calculations.
 
Help pages on the use of WebMO, including two video tutorials, may be found here.
Tutorials on the use of Gaussian are here. The latter emphasize the use of GaussView, a (non-free) graphical interface to Gaussian. The authoritative text "Exploring Chemistry with Electronic Structure Methods" (J. B. Foresman and A. Frisch, Gaussian, Inc. ISBN 978-1-935522-03-4) includes exercises keyed to both GaussView and WebMO.
The raw, unfiltered documentation pages for Gaussian 09 may be viewed here.
 
The Chinook cluster. The RCS WebMO queue submits Gaussian jobs to the Chinook cluster, which was obtained in 2016 from Penguin Computing, Inc. This cluster contains
105 Relion 1900 compute nodes, each with dual Xeon 12- or 14-core processors (24 or 28 cores per node) and 128 GB memory, and
10 Relion X1112 compute nodes, each with dual Xeon 20-core processors (40 cores per node) and 192 GB memory.
   Gaussian, and Gaussian's Linda parallel processing program, are installed on all nodes. This allows Gaussian jobs to request up to two nodes, that is 24, 28, or 40 cores on one node, or 2x24, 2x28, or 2x40 cores on two nodes. The Chinook queueing program (SLURM) will automatically assign a job to the appropriate type of node, or nodes, depending on the number of nodes and cores requested.
   The Chinook cluster is used by many UAF researchers, some of whom run large scale geophysical or meteorological models. Therefore, your Gaussian job may run immediately after submission, or may sit in the queue for half a day. The queue software gives higher priority to jobs the longer they sit in the queue.
 
Alternate site. WebMO, Gaussian 16, and other computational programs are also available on servers at the UAF chemistry department. There are actually two sites there, one for chemistry classes, and one for research. These require either a UA or local username and password, but do not require login from an on-campus computer. The research site contains a chart showing the performance of Chinook's Relion X1112 node on a Gaussian job requesting 8 cores, and compares this to chemistry dept servers running the same job.
 
Local contacts:
Use of Gaussian: John Keller jwkeller@alaska.edu.
Connection problems or WebMO account issues: uaf-rcs@alaska.edu
 
Credits:
Installation of Gaussian at RCS was made possible by a 2018 Innovative Technology and Education award to Ryan Oliver.