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physics.chem-ph2025
Assessing the Reliability of Truncated Coupled Cluster Wavefunction: Estimating the Distance from the Exact Solution
Ádám Ganyecz, Zsolt Benedek, Klára Petrov +4
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. W…
physics.chem-ph2019
Quantum information-based analysis of electron-deficient bonds
Jan Brandejs, Libor Veis, Szilárd Szalay +3
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the m…