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Some useful resources are listed below. All credit for these goes to their original creators.

Computational Chemistry Resources

  • Common procedures: Dal email/login required, turn captions ON
  • Joaqui Barroso's blog: Search bar bottom left
  • Basis Set Exchange: Select elements from periodic table to get the formatted basis set
  • ccRepo: Basis sets only - must augment with appropriate Stuttgart/Koeln pseudopotentials for heavy atoms!
  • Stuttgart/Koeln pseudopotentials: ECPs to use with cc basis sets for heavy atoms
  • Our in-house snip.py: python 3.6 script for extracting useful values from .log files and dumping it into a .log.txt file. See also snipsh bash script for running snip.py on multiple .log files. Both scripts should be placed in the folder that has the log files before executing If running on Compute Canada clusters, load the python 3.6 module "module load python/3.6" before executing snip.py.
  • template.sh: A template .sh file (edit as indicated in the file) for ComputeCanada job submission. This .sh also automatically runs snip.py (if present in the folder) on the output file (highly recommended!)

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