On the acceleration of the convergence of singular operators in Gaussian basis sets
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Date
2005-05-08
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AMERICAN INSTITUTE OF PHYSICS
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Abstract
Gaussian type wave functions do not reproduce the interparticle cusps which result in a slow convergence of the expectation values of the operators involved in calculations of the relativistic and QED energy corrections. Methods correcting this deficiency are the main topic discussed in this paper. Benchmark expectation values of the singular operators for several few-electron systems are presented.
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singular operators, exponentially correlated Gaussian functions, integral transform technique, expectation value identity, drachmanization, hydrogen molecule, beryllium atom, helium dimer
Citation
JOURNAL OF CHEMICAL PHYSICS Volume: 122 Issue: 18 Article Number: 184101