Explicitly correlated coupled cluster methods with pair-specific geminals
نویسندگان
چکیده
منابع مشابه
Variational formulation of perturbative explicitly-correlated coupled-cluster methods.
We present a variational formulation of the recently-proposed CCSD(2)(R12) method [Valeev, Phys. Chem. Chem. Phys., 2008, 10, 106]. The centerpiece of this approach is the CCSD(2)(R12) Lagrangian obtained via Löwdin partitioning of the coupled-cluster singles and doubles (CCSD) Hamiltonian. Extremization of the Lagrangian yields the second-order basis set incompleteness correction for the CCSD ...
متن کاملComparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals.
Explicitly correlated local coupled-cluster (LCCSD-F12) methods with pair natural orbitals (PNOs), orbital specific virtual orbitals (OSVs), and projected atomic orbitals (PAOs) are compared. In all cases pair-specific virtual subspaces (domains) are used, and the convergence of the correlation energy as a function of the domain sizes is studied. Furthermore, the performance of the methods for ...
متن کاملXH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods.
We have calculated XH-stretching (where X=O, C, F, Cl) fundamental and overtone transitions for three diatomics and a few small molecules using a local mode model. The potential energy curves and dipole moment functions are calculated using the recently developed explicitly correlated coupled cluster with single doubles and perturbative triples theory [CCSD(T)-F12] with the associated VXZ-F12 (...
متن کاملSimple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model.
To approach the complete basis set limit of the "gold-standard" coupled-cluster singles and doubles plus perturbative triples [CCSD(T)] method, we extend the recently proposed perturbative explicitly correlated coupled-cluster singles and doubles method, CCSD(2)(R12) [E. F. Valeev, Phys. Chem. Chem. Phys. 8, 106 (2008)], to account for the effect of connected three-electron correlations. The na...
متن کاملExplicitly correlated coupled cluster F12 theory with single and double excitations.
Full explicitly correlated F12 coupled cluster theory with single and double excitations and with Slater-type geminal as a correlation factor is introduced and implemented within the standard approximation. The variant "C" that does not require integrals over the commutator between the kinetic operator and the correlation factor has been used. All the necessary integrals are analytically calcul...
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: 2011
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268976.2010.526641