Run ordinary quantum chemistry calculation, i.e. computing the electronic structure of a molecule and optimizing its geometry if necessary Perform natural population analysis (NPA) Perform principal ...
TSTL is a domain-specific language (DSL) and set of tools to support automated generation of tests for software. This implementation targets Python. You define (in Python) a set of components used to ...
This item does not appear to have any files that can be experienced on Archive.org. Please download files in this item to interact with them on your computer. A ...
Some results have been hidden because they may be inaccessible to you
Show inaccessible results