Getting Started in Computational Chemistry

This lesson by the Molecular Sciences Software Institute (MolSSI) is designed to introduce students, particularly undergraduate students who are just starting computational chemistry research, to useful software and computational tools. Faculty working with new researchers can use this lesson and the linked resources to train new students and thus reduce their training workload.

Software specific lessons are provided by the MolSSI Community Code Partners.

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This lesson is under development, please report issues to the GitHub repository




Setup Download files required for the lesson
00:00 1. Introduction What is Computational Chemistry?
00:10 2. The Terminal How do I access the terminal from different operating systems?
How do I use the bash shell?
00:30 3. Text Editors What text editors are available?
How do I use a text editor?
00:50 4. Using Remote Computing Resources How do I access remote computing resources?
How do I transfer files back and forth between my own computer and the remote computing resource?
How do I submit jobs on a remote computing resource?
01:20 5. Using Anaconda to Install Software Why would I want to install scientific software packages with Anaconda?
How do I install Anaconda for different operating systems?
01:40 6. Jupyter Notebooks How do I use a jupyter notebook?
02:00 Finish