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:
The two main problems in applying common methods for electron correlation to large systems are (1) the steep dependency of the computational task with the size of the system and (2) the large and often prohibitive number of two-electron integrals that must be stored and retrieved during the calculation. The direct local correlation method eliminates both these problems. This method is a combination of the local correlation method that eliminates the steep computational dependency with the size of the system and extension of the direct SCF approach to electron correlation methods. The latter method eliminates external storage of the electron repulsion integrals. In this review, the direct local correlation approach and its computer implementation will be described in detail, including computational examples and comparisons to similar methods developed in other groups. The feasibility of future applications to extended systems is discussed.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560420113
