2 papers
physics.chem-ph2025
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
Paul Saxe, Jessica Nash, Mohammad Mostafanejad +4
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, exe…
physics.chem-ph2024
Numerical Analysis of the Complete Active-Space Extended Koopmans's Theorem
Reza Hemmati, Mohammad Mostafanejad, J. V. Ortiz
We investigate the numerical accuracy of the extended Koopmans's theorem (EKT) in reproducing the full configuration interaction (FCI) and complete active-space configuration inter…