Explicitly correlated Fock-space coupled-cluster singles and doubles method for (1,1), (0,2), and (2,0) sectors.

A linearly approximated explicitly correlated coupled-cluster singles and doubles model for the Fock-space coupled-cluster method has been formulated and implemented. An extension of the Fock-space wave operators is introduced in order to treat the short-range correlation effects for excited and doubly electron-attached states. We show that an effective reduction in the number of active virtuals can also be obtained by improving how the short-range correlation is treated.

Reconstruction and catalytic activity of hybrid Pd(100)/(111) monolayer on γ-AlO(100) in CH, HO, and O dissociation.

The importance of the "heterogeneity" of a Pd monolayer induced by interaction with a semi-ionic support in catalysis was evaluated. The geometry of the Pd monolayer was optimized on the (100) plane of γ-Al2O3 at fixed unit cell parameters defined by the oxide. Simulation of the deposition of a whole Pd monolayer in the flat Pd(100) form cut from the bulk led to the formation of a slightly distorted Pd(111) monolayer.

Similarity-transformed equation-of-motion coupled-cluster singles and doubles method with spin-orbit effects for excited states.

The similarity transformed equation-of-motion coupled-cluster method (STEOM-CCSD) for excited states is extended to treat spin-orbit coupling interactions (SOIs) using the spin-orbit mean field approximation of the Breit-Pauli Hamiltonian. Two possible schemes to include the spin-orbit splittings of excited states within the STEOM-CCSD model are formulated. They are identified as "diagonalize-then-perturb" and "perturb-then-diagonalize" approaches.

Long-range dispersion C coefficient for SF dimer: Experimental and theoretical study.

The long-range dispersion C coefficient for the SF dimer is experimentally measured using a technique that uses the expansion of a supersonic pulse jet into a vacuum. A dynamic model of the jet enables us to correlate the position of the maximal peak in the time-of-flight spectrum with the initial conditions of the experiment and the parameters of the intermolecular interaction potential. Due to the low temperature of the jet target, the C coefficient can be extracted directly from the experimental results.

Excitation energies with spin-orbit couplings using equation-of-motion coupled-cluster singles and doubles eigenvectors.

A method of calculation of excited states with spin-orbit couplings, which utilizes left and right eigenvectors of equation-of-motion coupled-cluster singles and doubles model has been formulated and implemented. The spin-orbit interactions are introduced by using the spin-orbit mean field approximation of the Briet-Pauli Hamiltonian. In order to evaluate all the necessary matrix elements, a scheme based on the diagrammatic representation of the second-quantized form of the spin-orbit interaction operator and the standard rules of second-quantized algebra is presented.