Sella
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Sella is a Python 3.5+ software package which can be used to rapidly and reliably refine first order saddle points on molecular potential energy surfaces for the purpose of rate constant calculation in conventional transition state theory.
Sella is not globally installed on any supercomputer systems, but it has been tested on NERSC Cori and ALCF Theta.
Software Application
Supercomputers
Other
Documentation
CCS Contributor(s)
Software Contributions Supported by CCS award
This center is solely responsible for the development of this software. The package is written from scratch by Eric D Hermes.
Summary
Sella is a Python 3.5+ software package which can be used to rapidly and reliably refine first order saddle points on molecular potential energy surfaces for the purpose of rate constant calculation in conventional transition state theory.