Joseph Senan O'Brien
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Joseph Senan O'Brien
Cumulative work on the MDT PSI4 interface. Be advised to find commits from multiple branches. Handles optimizations, energies, one-electron properties, and plotting of normal mode displacement vectors.
I was given an error when trying to visualize the molecule. My error and conda list message are below. Does anyone recognize this error? Are there any changes I might...
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A function was added to view normal mode displacement vectors from QM packages.