𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the use of frozen orbitals in molecular orbital cluster calculations: Cl on Si(111)

✍ Scribed by J. Masip; J. Rubio; F. Illias


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
267 KB
Volume
120
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Usefulness of modified virtual orbitals
✍ P. Fantucci; V. BonačiCΔ‡-KouteckΓ½; J. KouteckΓ½ πŸ“‚ Article πŸ“… 1985 πŸ› John Wiley and Sons 🌐 English βš– 649 KB

The maximization of the exchange interaction between the canonical Hartree-Fock virtual and occupied orbitals leads to a transformed set of virtual orbitals which are well suited as one-electron functions for CI calculations. The procedure, generally known for a long time is seldom applied, despite

On the use of symmetry-adapted crystalli
✍ C. M. Zicovich-Wilson; R. Dovesi πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 206 KB πŸ‘ 2 views

A computational procedure for generating space-symmetry-adapted ## Ε½ . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ε½ w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and

On the validity of polarization and corr
✍ Michael J. S. Dewar; Andrew J. Holder πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 301 KB

A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini

On the use of the character projection o
✍ Zelek S. Herman πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 177 KB πŸ‘ 2 views

The utility of the character projection operator in determining the symmetry of molecular orbitals and in the construction of hybrid bond orbitals is discussed. Examples from the author's work are mentioned. These are topics which this author discussed in detail with Jean-Louis Calais during the pas