𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Open-shell SCF calculations with a model potential method

✍ Scribed by Yasuyuki Ishikawa

Publisher
Springer
Year
1977
Tongue
English
Weight
326 KB
Volume
43
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Scaled one-electron hamiltonian model fo
Scaled one-electron hamiltonian model for open-shell LCAO–MO–SCF calculations: Comparison with the restricted open-shell method of roothaan
✍ Manas Banerjee; Sankar Prasad Bhattacharyya 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 556 KB

## Abstract The performance of a recently proposed scaled one‐electron Hamiltonian (SOEH) model is tested against parallel sets of restricted open‐shell calculations by the method of Roothaan. It is found that the energy calculated by SOEH model, in general, lies slightly higher than the energy com

A scaled “one-electron Hamiltonian” mode
A scaled “one-electron Hamiltonian” model for open-shell LCAO–MO–SCF calculations
✍ Sankar Prasad Bhattacharyya 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 470 KB

## Abstract An approximate technique of generating orthonormality‐constrained one‐electron orbitals for the description of open‐shell systems is suggested. The “off‐diagonal Lagrangian‐multiplier problem” is circumvented by using a common potential for both the closed‐ and open‐shell electrons. Thi

Floating spherical gaussian orbital (FSG
Floating spherical gaussian orbital (FSGO) studies with a model potential: some open-shell systems
✍ S.P. Mehandru; N.K. Ray 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 201 KB

A gaussian based mcdcl potential is used within the FSGO formalism to study a series of open-shell systems (e.g. LiH+, Nail+, Lit, Naf and LiNs+). Results for calculated equrhbrium geometries and dissociation energies arc compared to the corresponding quantities from available all-electron ab initio