A multigrid conjugate residual method for the numerical solution of the Hartree-Fock equation for diatomic molecules
β Scribed by Kjell Davstad
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 575 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0021-9991
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π SIMILAR VOLUMES
dq N dp N Ο const, (3a) A numerical method for the time evolution of systems described by Liouville-type equations is derived. The algorithm uses a lattice of numerical markers, which follow exactly Hamiltonian trajectories, to represent the operator d/dt in moving (i.e., Lagrangian) coordinates. H
Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B 2 , C 2 , BeO, CN -, LiF,