Keywords
Ab initioDensity functional theoryPerturbation theory (quantum mechanics)Coupled clusterCluster (spacecraft)ChemistryAtomic orbitalLocal-density approximationComputational chemistryAtomic physicsMolecular physicsPhysicsMoleculeQuantum mechanics
Affiliated Institutions
Related Publications
The performance of a family of density functional methods
The results of a systematic study of molecular properties by density functional theory (DFT) are presented and discussed. Equilibrium geometries, dipole moments, harmonic vibrat...
Static and dynamical properties of solid chlorine
We present results of an ab initio calculation of the static and dynamical properties of the chlorine molecular crystal. The equilibrium ground-state properties are evaluated em...
<i>Ab initio</i>phonon dispersions of Fe and Ni
We present the ab initio phonon dispersions of magnetic bcc Fe and fcc Ni. Our calculations are carried out in the framework of density functional perturbation theory (DFPT), us...
A systematic comparison of molecular properties obtained using Hartree–Fock, a hybrid Hartree–Fock density-functional-theory, and coupled-cluster methods
We present results of a systematic study of the theoretical determination of equilibrium geometries, harmonic frequencies, total atomization energies, and dipole moments using H...
<i>Ab initio</i> modeling of boron clustering in silicon
We present results of ab initio calculations for the structure and energetics of boron-interstitial clusters in Si and a respective continuum model for the nucleation, growth, a...
Publication Info
- Year
- 1995
- Type
- article
- Volume
- 235
- Issue
- 1-2
- Pages
- 1-4
- Citations
- 122
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
122
OpenAlex
Cite This
Sean A. C. McDowell,
Roger D. Amos,
Nicholas C. Handy
(1995).
Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods.
Chemical Physics Letters
, 235
(1-2)
, 1-4.
https://doi.org/10.1016/0009-2614(95)00076-g
Identifiers
- DOI
- 10.1016/0009-2614(95)00076-g