Kemiska sektionen

Workshop: Practical guide to theoretical chemistry

2017-01-29

Introductory course and practical guides to the use of quantum chemistry programs for PhD students.

This workshop is a combination of seminars, hands-on training combined wit ha small theoretical project. It aims at PhD students with little or no experience in perfoming quantum chemical calculations. Minumum knowledge on the theoretical background (e.g. an undergraduate theoretical chemistry course) is expected.

Content
Lectures: HF and post-HF theory, Density functional theory, solvation models, ... 
Excercises: basic linux training, scripting, bash, server communication
Projects:  Individual small projects are designed based on the research topics of the PhD students
Goals:
Phd students should become familiar with HPC enivonments (ssh console, scripts, queueing systems); common quantum chemistry programs for computing and data visualization; design, realization and evaluation of small computational projects.

Support:
Resources for the workshop are provided by the SNIC-UPPMAX computing center (project: g2017001: A practical workshop in theoretical Chemistry) 

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