The construction of a size-extensive intermediate Hamiltonian in a coupled-cluster framework
References (37)
Nucl. Phys.
(1958)- et al.
Chem. Phys. Letters
(1981) Chem. Phys. Letters
(1986)et al.Chem. Phys. Letters
(1986)Intern. J. Quantum Chem. Symp.
(1986)- et al.
Chem. Phys. Letters
(1989)et al.Chem. Phys. Letters
(1991) - et al.
J. Chem. Phys.
(1989)et al.J. Chem. Phys.
(1990) - et al.
- et al.
Chem. Phys. Letters
(1990)et al.Chem. Phys. Letters
(1990) - et al.
Chem. Phys. Letters
(1988) Chem. Phys.
(1990)
Theoret Chim. Acta
J. Phys. B
Advan. Chem. Phys.
Rev. Mod. Phys.
J. Phys. B
Mol. Phys.
Mol. Phys.
J. Chem. Phys.
Intern. J. Quantum Chem. Symp.
Cited by (95)
Spectroscopic constants relating to ionization from the strongest bonding and inner valence molecular orbital 2σ<inf>g</inf> of N<inf>2</inf>: An EIP-VUMRCC search
2015, Chemical Physics LettersCitation Excerpt :Nevertheless, as we found in the present work, like some other works available in the literature, convergence of roots in the PEC calculation is ultimately achieved with a moderate increase in number of iterations, for example, varying from some forties to some eighties or even more. Nakatsuji and Hirao [41] worked out a generalization of the Davidson's method for large symmetric matrices to solve large non-symmetric eigenvalue problems, which is being widely used and has been elevated to its present day status [IP-EOMCC approaches with up to 3h–2p excitations developed by Piecuch et al. (Full and active space method available in GAMEES)] of bypassing little erratic behaviour which Davidson's algorithm itself shows (the work of Butscher and Kammer [43]) In the context of intruder free methods, some intermediate Hamiltonian Fock space multireference coupled cluster methods [44–46] may be mentioned. We have used GAMESS (US) programme for evaluation of the one- and two-electron integrals.
Generalized relativistic small-core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications
2023, International Journal of Quantum Chemistry