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Quantum chemical calculations of the twin TDAS molecule

✍ Scribed by S. V. Konovalikhin; O. A. D’yachenko


Publisher
SP MAIK Nauka/Interperiodica
Year
1998
Tongue
English
Weight
269 KB
Volume
39
Category
Article
ISSN
0022-4766

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The possibility of using a mixed basis involving multi-centse gaussian &d one-centre SIater type functions for quantumchemical cakulations is discussed. Its efficiency is illustrated by the calculation of a Hz0 molecule. It permits one to increase the accuracy of calculations evaluation of all inte