Published October 26, 2006
| Version v1
Journal article
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
Creators
- 1. Institut fuer Theoretische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, D-70550 Stuttgart (Germany)
- 2. Laboratoire de Physique Quantique, UMR 5626 du CNRS, Universite Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse Cedex 04 (France)
- 3. Laboratoire de Chimie Theorique, CNRS UMR7616, Universite Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris (France)
Description
We extend our recently published short-range gradient-corrected density functional from the closed-shell to Open-shell case, combine it with long-range coupled-cluster methods (CCSD, CCSD(T)), and apply it to the weakly bound alkali-metal rare-gas dimers AmRg (Am = Li-Cs; Rg = Ne-Xe). The results are shown to be superior, with medium-size basis sets, to pure DFT and pure coupled-cluster calculations
Additional details
Identifiers
- DOI
- 10.1016/j.chemphys.2006.05.020;
- PII
- S0301-0104(06)00294-1;
Publishing Information
- Journal Title
- Chemical Physics
- Journal Volume
- 329
- Journal Issue
- 1-3
- Journal Page Range
- p. 276-282
- ISSN
- 0301-0104
- CODEN
- CMPHC2
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 39096841
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ALKALI METALS; CESIUM COMPOUNDS; DENSITY FUNCTIONAL METHOD; DIMERS; LITHIUM COMPOUNDS; NEON COMPOUNDS; RARE GASES; SPIN; VAN DER WAALS FORCES; XENON COMPOUNDS
- Descriptors DEC
- ALKALI METAL COMPOUNDS; ANGULAR MOMENTUM; CALCULATION METHODS; ELEMENTS; FLUIDS; GASES; METALS; NONMETALS; PARTICLE PROPERTIES; RARE GAS COMPOUNDS; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.