𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular point-group symmetry in electronic structure calculations

✍ Scribed by Häser, Marco

Book ID
119959091
Publisher
American Institute of Physics
Year
1991
Tongue
English
Weight
1002 KB
Volume
95
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Optimization of molecular electronic str
Optimization of molecular electronic structure calculations. 1. Local symmetry and local symmetricized orbitals
✍ A. B. Kovrikov 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 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 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 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