ArticleJournal of computational chemistry2011
A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank.
Article in Journal of computational chemistry, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Synergistic multifunctional biomedical activity of microwave-synthesized Au/Pt/Cu trimetallic nanofluids: experimental and DFT insights.RSC advances · 2026Article
- Long-Range Fit: A Software Package for the Representation and Study of Long-Range Molecular Interactions.Journal of chemical theory and computation · 2026Article
- Pair Natural Orbitals for Coupled Cluster Quadratic Response Theory.The journal of physical chemistry. A · 2025Article
- Limiting assumptions in molecular modeling: electrostatics.Journal of computer-aided molecular design · 2013Article
- HPAM: Hirshfeld Partitioned Atomic Multipoles.Computer physics communications · 2012Article
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5 authors.
Funding
Abstract
A finite field method for calculating spherical tensor molecular polarizability tensors α(lm;l'm') = ∂Δ(lm)/∂ϕ(l'm')* by numerical derivatives of induced molecular multipole Δ(lm) with respect to gradients of electrostatic potential ϕ(l'm')* is described for arbitrary multipole ranks l and l'. Interconversion formulae for transforming multipole moments and polarizability tensors between spherical and traceless Cartesian tensor conventions are derived. As an example, molecular polarizability tensors up to the hexadecapole-hexadecapole level are calculated for water using the following ab initio methods: Hartree-Fock (HF), Becke three-parameter Lee-Yang-Parr exchange-correlation functional (B3LYP), Møller-Plesset perturbation theory up to second order (MP2), and Coupled Cluster theory with single and double excitations (CCSD). In addition, intermolecular electrostatic and polarization energies calculated by molecular multipoles and polarizability tensors are compared with ab initio reference values calculated by the Reduced Variation Space method for several randomly oriented small molecule dimers separated by a large distance. It is discussed how higher order molecular polarizability tensors can be used as a tool for testing and developing new polarization models for future force fields.
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