ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Advantages and difficulties of numerical integration in relation to a transcorrelated solution of the molecular Schrödinger equation are discussed. Because singularities in the two-electron integrals can be completely removed in a transcorrelated calculation, the major difficulty remaining to be resolved is that of singularities in the one-electron integrals. A general method of treating this problem is given which involves the derivation of some new polycentric expansion functions which are everywhere finite under the one-electron part of the Hailtonian. The important improvements obtained are illustrated by some calculations on LiH.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560120315
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