Dipole preserving and polarization consistent charges

Peng Zhang, Peng Bao, Jiali Gao

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


A method for estimating dipole preserving and polarization consistent (DPPC) charges is described, which reproduces exactly the molecular dipole moment as well as the local, atomic hybridization dipoles determined from the corresponding wave function and can yield accurate molecular polarization. The method is based on a model described by Thole and van Duijnen and a new feature is introduced to treat molecular polarization. Thus, the DPPC method offers a convenient procedure to describe molecular polarization in applications using semiempirical models and ab initio molecular orbital theory with relatively small basis functions such as 6-31+G(d,p) or without inclusion of electron correlation; these methods tend to underestimate molecular polarizability. The trends of the DPPC partial atomic charges are found to be in good accord with those of the CM2 model, a class IV charge analysis method that has been used in a variety of applications. The DPPC method is illustrated to mimic the correct molecular polarizability in a water dimer test case and in water-halide ion complexes using the explicit polarization (X-Pol) potential with the Austin model 1 Hamiltonian.

Original languageEnglish (US)
Pages (from-to)2127-2139
Number of pages13
JournalJournal of Computational Chemistry
Issue number10
StatePublished - Jul 30 2011


  • QM/QM interactions
  • dipole and polarization preserving charges


Dive into the research topics of 'Dipole preserving and polarization consistent charges'. Together they form a unique fingerprint.

Cite this