6533b858fe1ef96bd12b645c
RESEARCH PRODUCT
Local properties of quantum chemical systems: the LoProp approach.
Laura GagliardiGunnar KarlströmRoland Lindhsubject
Polarisabilitybusiness.industryChemistryGeneral Physics and AstronomyBasis functionQuantum chemistryQuantum mechanicsddc:540Theoretical chemistryPhysics::Atomic and Molecular ClustersPartition (number theory)Molecular momentsOrthonormal basisStatistical physicsSet theoryPhysical and Theoretical ChemistrybusinessMultipole expansionQuantum chemistryBasis setSubdivisiondescription
A new method is presented, which makes it possible to partition molecular properties like multipole moments and polarizabilities, into atomic and interatomic contributions. The method requires a subdivision of the atomic basis set into occupied and virtual basis functions for each atom in the molecular system. The localization procedure is organized into a series of orthogonalizations of the original basis set, which will have as a final result a localized orthonormal basis set. The new localization procedure is demonstrated to be stable with various basis sets, and to provide physically meaningful localized properties. Transferability of the methyl properties for the alkane series and of the carbon and hydrogen properties for the benzene, naphtalene, and anthracene series is demonstrated.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-01-01 | The Journal of chemical physics |