𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Symmetry and equivalence restrictions in electronic structure calculations

✍ Scribed by Charles W. Bauschlicher; Peter R. Taylor

Book ID
104813629
Publisher
Springer
Year
1988
Tongue
English
Weight
635 KB
Volume
74
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

General method for symmetry orbitals and
General method for symmetry orbitals and tensors in electronic structure calculations
✍ Taijin Zhou; Yirong Mo πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 250 KB πŸ‘ 2 views

The symmetry orbital tensor SOT method, which makes full use of symmetries in all point groups and can be applied to the self-consistent field Ε½ . SCF and post-SCF calculations, is introduced. The principal feature of this Ε½ . method is the definition of the symmetry orbitals SOs . Any element in a

Optimization of molecular electronic str
Optimization of molecular electronic structure calculations. 1. Local symmetry and local symmetricized orbitals
✍ A. B. Kovrikov πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 302 KB

## Abstract A formalism is suggested of the so‐called local symmetricized orbitals to be used for the construction of a symmetricized basis in molecular electronic structure calculations. The local symmetricized orbitals are defined as additive contributions to the symmetry orbitals of a molecule t

Optimization of molecular electronic str
Optimization of molecular electronic structure calculations. 2. Calculation of symmetry-reduced matrix elements
✍ A. B. Kovrikov πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 324 KB

## Abstract A suggested formalism of the local symmetricized orbitals in conjunction with the selection technique for independent blocks of integrals in an original basis is used for a construction of multielectron Hamiltonian matrix elements in the symmetry orbital basis. The optimal molecular ele

Molecular symmetry andab initio calculat
Molecular symmetry andab initio calculations: IV. Symmetry-matrix and symmetry-supermatrix in calculations of two-electron repulsion integrals
✍ Cao, Xiaoping; Wang, Yan πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 168 KB πŸ‘ 1 views

The product of two Gaussians having different centers is itself a one-center Gaussian, thus multicenter integrals with a Cartesian Gaussian basis can be reduced to one-center integrals. Recurrence relations for overlap integrals and Ε½ . electron repulsion integrals ERIs are derived at these centers.