30 citations · 76 across the 11 of their papers we have counts for
3 papers · 1 filter
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…
Towards large-scale restricted active space calculations inspired by the Schmidt decomposition
Gergely Barcza, Miklós Antal Werner, Gergely Zaránd +4
We present an alternative, memory-efficient, Schmidt decomposition-based description of the inherently bipartite restricted active space (RAS) scheme, which can be implemented effo…
Sensitivity of Coupled Cluster Electronic Properties on the Reference Determinant: Can Kohn-Sham Orbitals Be More Beneficial than Hartree-Fock Orbitals?
Zsolt Benedek, Paula Tímár, Tibor Szilvási +1
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the…