Multireference coupled-cluster Ansatz
نویسندگان
چکیده
منابع مشابه
Multireference Approximate Variational Coupled Cluster Theories
Multireference Configuration Interaction (MRCI) is widely and successfully used for the accurate computation of molecular energies and properties when chemical bonds are broken, and in other cases of quasi-degeneracy. However, it suffers from a lack of extensivity, which introduces significant errors for large molecules. Currently feasible Multireference Coupled Cluster (MRCC) approaches, which...
متن کاملEffect of Triples to Dipole Moments in Fock-Space Multireference Coupled Cluster Method.
In this paper, we present the new implementation of partial triples for the dipole moment of doublet radicals in Lagrangian formulation of Fock-space multireference coupled cluster (Λ-FSMRCC) response method. We have implemented a specific scheme of noniterative triples, in addition to singles and doubles schemes, which accounts for the effects appearing at least at the third order in dipole mo...
متن کاملAlternative single-reference coupled cluster approaches for multireference problems: the simpler, the better.
We report a general implementation of alternative formulations of single-reference coupled cluster theory (extended, unitary, and variational) with arbitrary-order truncation of the cluster operator. These methods are applied to compute the energy of Ne and the equilibrium properties of HF and C(2). Potential energy curves for the dissociation of HF and the BeH(2) model computed with the extend...
متن کاملStrategies for quantum computing molecular energies using the unitary coupled cluster ansatz
Jonathan Romero,1 Ryan Babbush,2 Jarrod R. McClean,2 Cornelius Hempel,3 Peter Love,4 and Alán Aspuru-Guzik1, ∗ Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138 Google Inc., 340 Main Street, Venice CA 90291 ARC Center for Engineered Quantum Systems, School of Physics, The University of Sydney, NSW 2006 Australia Department of Physics and Astronomy, Tufts Univ...
متن کاملShape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection.
We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireferen...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Molecular Physics
سال: 2010
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268976.2010.524169