Download
The extensible PyPES library is based upon the PyPES library of high quality semi-global potential energy surfaces, http://pypes-lib.sourceforge.net
Additionally, the extensible PyPES library provides the ability to construct force field expansions in curvilinear internal coordinates using ab initio data obtained from the GAMESS suite of quantum chemical software.
These force fields may then be transformed into rectilinear normal mode coordinates for calculating anharmonic vibrational frequencies using the PyVCI program package, http://pyvci.sourceforge.net
Follow PyPES Extensible Library
Other Useful Business Software
Ship AI Apps Faster with Vertex AI
Ship AI apps and features faster with Vertex AI—your end-to-end AI platform. Access Gemini 3 and 200+ foundation models, fine-tune for your needs, and deploy with enterprise-grade MLOps. Build chatbots, agents, or custom models. New customers get $300 in free credit.
Rate This Project
Login To Rate This Project
User Reviews
Be the first to post a review of PyPES Extensible Library!
