| Abstract: | A fully linearized coupled-cluster technique is used to improve a multiconfigurational wave function. The reference function is constructed as the antisymmetrized product of strictly localized geminals. The matrix elements appearing in the formalism are trivial to evaluate. The form of the cluster operator is chosen to produce one-electron transfer from one geminal to another. The method is tested on the He ? He potential curve. It is found that the importance of such charge-transfer contributions is the same as that of dispersion. Clusters of three He atoms are also examined and some illustrative calculations on small molecules are presented. © 1995 John Wiley & Sons, Inc. |
