Journal
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
Volume 76, Issue 8, Pages 667-669Publisher
KOREAN PHYSICAL SOC
DOI: 10.3938/jkps.76.667
Keywords
Electric dipole moment; Ab-initio calculation
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Funding
- Daegu University
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The dipole moment calculated by using density functional theory (DFT) calculations varies, sometimes by a factor of 2, depending on the choice of the basis functions. We choose a plane-wave basis and calculate the electric dipole moment of a molecule by using the differential electron density with respect to the superimposed electron density of the free atoms, exploiting the cancellation of errors. Our results for a range of molecules show excellent agreement with experiments.
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