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physics.chem-ph2026
PyCC: A Reference Quantum Chemistry Python Package for Education, Validation, and Rapid Prototyping
T. Daniel Crawford, Benjamin G. Peyton, Zhe Wang +6
PyCC is a Python-based quantum chemistry package that emphasizes coupled cluster and related methods. Developed over the last five years, PyCC's purpose is to provide a clear refer…
physics.chem-ph2026
Chemical Interpretation of Time-Dependent Coupled-Cluster Theory
Aparna Krishnan, Håkon Emil Kristiansen, Benjamin G. Peyton +2
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient abs…
physics.chem-ph2023
Reduced Scaling Real-Time Coupled Cluster Theory
Benjamin G. Peyton, Zhe Wang, T. Daniel Crawford
Real-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, str…