On the use of local basis sets for localized molecular orbitals
✍ Scribed by Hermann Stoll; Gerhard Wagenblast; Heinzwerner Preuβ
- Publisher
- Springer
- Year
- 1980
- Tongue
- English
- Weight
- 469 KB
- Volume
- 57
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
First ionization potentials and electron affinities have been calculated for the atoms hydrogen to neon using singk, double and triple pussian functions. The results help to explain why those. simple ab initio methods which imptoy minimal basis sets of single gaussian-type orbiti experience difficul
## Abstract A new scheme for deriving localized basis orbitals (LBOs) and for obtaining integral transformations from the basis orbitals (BOs) to the LBOs has been introduced. The scheme was tested at the __ab initio__ Hartree‐Fock level using the STO‐3G basis set. It has been revealed that it prov
This study demonstrates the use of uneven atomic basis sets for ab initio calculations of NMR shielding in the localized orbital/local origin (LORG) approach with norbornenone as the test case. We distinguish between locally dense sets (extended basis on target atom only) and locally saturated sets
A new measure of orbital localiwbility is proposed. The actual improvement in classical electrostatic interpretations of elcctronie energy contributions on localization of CHg, NH3, H20, NF and NC LCAO wavefunctions is computed to be small. Substantial vttlence LMO spztiat overlappiq remains. A Borg
This article investigates a new approach to local approximations to exchange. When a finite basis set is introduced, any operator may be regarded as equivalent to a local operator if its matrix can be reproduced as the matrix of a multiplicative function operator. The expectation values of such oper