autoCAS: A Program for Fully Automated Multiconfigurational Calculations
Author:
Affiliation:
1. ETH Zürich, Laboratorium für Physikalische Chemie Vladimir‐Prelog‐Weg 2, 8093 Zürich Switzerland
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25869
Reference109 articles.
1. Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
2. Recent advances in multireference second order perturbation CI: The CIPSI method revisited
3. Specific CI calculation of energy differences: Transition energies and bond energies
4. A deterministic alternative to the full configuration interaction quantum Monte Carlo method
5. Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
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