Published April 6, 2021
| Version v1.0.2
Software
Open
duartegroup/autodE: 1.0.2
Description
Adds default ECPs to Gaussian and NWChem calculations Adds atomic number and atomic symbol attributes to an Atom Adds a check for molecule initialisation with an odd number of electrons and but no unpaired electrons Improves NWChem output monitoring Improves keyword setting for WF and DFT methods Modifies default ORCA auxiliary basis sets
Files
duartegroup/autodE-v1.0.2.zip
Files
(12.3 MB)
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md5:615f1afe856c16bc0ed28c617c2144da
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Additional details
Related works
- Is supplement to
- https://github.com/duartegroup/autodE/tree/v1.0.2 (URL)