Author: Bernardi F. Boys S.F.
Publisher: Taylor & Francis Ltd
ISSN: 1362-3028
Source: Molecular Physics, Vol.25, Iss.1, 1973-01, pp. : 35-44
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Abstract
In the procedure for the calculation of transcorrelated wavefunctions, Boys and Handy introduced particular adjustment functions which were not necessary to improve the accuracy of their correlated wavefunction C Φ, but which by improving the accuracy of the adjoint function C -1 Φ decreased the error in the energy and predicted properties. These functions g and the expansion function in terms of which they were to be calculated were extremely difficult to assess. Here the situation has been considerably clarified, since for a two electron system an approach from an orthogonality point of view has yielded an explicit formula which also satisfies the transcorrelated conditions exactly. It has an almost physical interpretation. For a many electron system the explicit formula obtained here is exact only for extreme systems with extreme separability into electron pairs, but even this provides an interpretation of the form of the solution and is very likely to make the selection of the expansion functions for the exact calculation by the transcorrelated contraction equations easier and shorter.
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