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Molecular multipole moment calculations using universal systematic sequences of even-tempered basis sets

David G. Bounds, Stephen Wilson

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Abstract

Higher order multipole moments for the ground states of the HF, CO and N2 molecules are calculated using the matrix Hartree-Fock ansatz. Calculations are reported for a universal systematic sequence of even-tempered basis sets of cartesian gaussian-type functions and the behaviour of the calculated higher order multipole moments with increasing size of basis set is examined. Distributed multipole analyses are also reported.

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What this paper is about

Higher order multipole moments for the ground states of the HF, CO and N2 molecules are calculated using the matrix Hartree-Fock ansatz. Calculations are reported for a universal systematic sequence of even-tempered basis sets of cartesian gaussian-type functions and the behaviour of the calculated higher order multipole moments with increasing size of basis set is examined. Distributed multipole analyses are also reported.

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Available abstract

Higher order multipole moments for the ground states of the HF, CO and N2 molecules are calculated using the matrix Hartree-Fock ansatz. Calculations are reported for a universal systematic sequence of even-tempered basis sets of cartesian gaussian-type functions and the behaviour of the calculated higher order multipole moments with increasing size of basis set is examined. Distributed multipole analyses are also reported.

Key concepts: Multipole expansion, Fast multipole method, Ansatz, Basis (linear algebra), Spherical multipole moments, Basis set, Moment (physics), Gaussian

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