Multireference Brillouin-Wigner

Multireference Brillouin-Wigner Coupled-Cluster Theory. [Pg.75]

So far, we have specified the wave operator H in the BW form (15). If we adopt an exponential ansatz for the wave operator Cl, we can speak about the single-root multireference Brillouin-Wigner coupled-cluster (MR BWCC) theory. The simplest way how to accomplish the idea of an exponential expansion is to exploit the so-called state universal or Hilbert space exponential ansatz of Jeziorski and Monkhorst [23]... [Pg.83]

Finally, Pittner and coworkers " examined the PESs of singlet and triplet TMEs using two multireference coupled cluster methods (two-determinant CCSD and multireference Brillouin-Wigner CCSD) with the cc-pVDZ basis set. With both methods, the singlet is always below the triplet for all values of t. The smallest singlet-triplet gap, 1.3 kcal moE, occurs at an angle r = 45° and Ihis is reduced when a near-cc-pVTZ basis set is used. [Pg.330]

Demel, O. Rittner, J. Carsky, R. Hubac, I. Multireference Brillouin-Wigner coupled cluster singles and doubles study of the singlet-triplet separation in alkylcarbenes, 7. Phys. Chem. A 2004, 70S, 3125-3128. [Pg.362]

Demel, O. Pittner, J. Multireference Brillouin-Wigner coupled cluster method with singles, doubles, and triples efficient implementation and comparison with approximate approaches, 7. Chem. Phys. 2008,128,104108-104111. [Pg.362]

Multireference Brillouin-Wigner Coupled-Cluster Theory (I. Hubac, J. Masik, P. Mach, J. Urban P. Babinec)... [Pg.331]

MULTIREFERENCE BRILLOUIN-WIGNER COUPLED CLUSTER METHOD... [Pg.470]

PERFORMANCE OF THE MULTIREFERENCE BRILLOUIN-WIGNER CC METHOD AND APPLICATIONS... [Pg.476]

Multireference Brillouin-Wigner coupled clusters method with noniterative perturbative conrtected triples... [Pg.60]

Multireference Brillouin-Wigner coupled cluster (MR-BWCC) theory applied to the H8 model ... [Pg.60]

Towards the multireference Brillouin-Wigner coupled-dusters method with iterative connected trifles MR BWCCSDT-alpha approximation Journal of Chemical Physics 122, 181101 (2005)... [Pg.61]

Ground states of BeC and MgC A comparative multireference Brillouin-Wigner coupled cluster and configuration interaction study... [Pg.61]

Multireference Brillouin- Wigner coupled cluster singles and doubles study of the singlet-triplet... [Pg.61]

The performance of the multireference Brillouin-Wigner coup/ecf duster singles and doubles method on the insertion of Be into H-2 Chemical Physics Letters 386,211 (2004)... [Pg.61]

On the ground stales of CaC and ZnC A multireference Brillouin- Wigner coupled cluster study Journal of Chemical Physics 117, 9733 (2002)... [Pg.62]

Size-extensivity correction for the state-spedfic multireference Brillouin-Wigner coupled-cluster theory... [Pg.63]

Multireference coupled-cluster calculations on the energy of activation in the automerization of cyclobutadiene Assessment of the state-specific multireference Brillouin-Wigner theory Journal of Chemical Physics 112, 8785 (2000)... [Pg.63]

Pittner, J., Nachtigall, P., Carsky, P., Masik, J., Hubac, I. Assessment of the single-root multireference Brillouin-Wigner calcula ns on CH2, SiH2, and twisted ethylene Journal of Chemical Physics 110,10275 (1999)... [Pg.63]

Let us consider a />-state system and obtain an explicit formulation of the multireference Brillouin-Wigner perturbation theory for this case. In the -state case, we have a reference space spaimed by p functions, o, 4>i,. .., The projector onto this space is... [Pg.358]

A posteriori corrections to second order multireference Brillouin-Wigner perturbation theory based on the identity ... [Pg.360]

GENERALIZED BRILLOUIN-WIGNER COUPLED CLUSTER EXPANSIONS GENERALIZED MULTIREFERENCE BRILLOUIN-WIGNER COUPLED CLUSTER EXPANSIONS... [Pg.91]

MULTIREFERENCE BRILLOUIN-WIGNER CONFIGURATION INTERACTION EXPANSION... [Pg.99]

The simplest way to realize an exponential expansion is to employ the exponential ansdtz of Jeziorski and Monkhorst [87] which exploits a complete model space. This is the approach that we followed in Section 4.2.2.2 in developing a multi-root multireference Brillouin-Wigner coupled cluster theory. The Jeziorski and Monkhorst exponential ansatz may be written... [Pg.158]

See other pages where Multireference Brillouin-Wigner is mentioned: [Pg.77] [Pg.53] [Pg.71] [Pg.72] [Pg.76] [Pg.88] [Pg.32] [Pg.163]

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Brillouin-Wigner coupled-cluster theory multireference

Brillouin-Wigner perturbation theory multireference

Multireference Brillouin-Wigner configuration interaction expansions

Multireference Brillouin-Wigner coupled

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