Molecular multipole moment calculations using universal systematic sequences of even-tempered basis sets
- 10 February 1985
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 54 (2) , 445-453
- https://doi.org/10.1080/00268978500100351
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.Keywords
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