Full coupled cluster singles, doubles and triples model for the description of electron correlation [electronic resource].
- Berkeley, Calif. : Lawrence Berkeley National Laboratory, 1984.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Physical Description:
- Pages: 114 : digital, PDF file
- Additional Creators:
- Lawrence Berkeley National Laboratory
United States. Department of Energy. Office of Scientific and Technical Information
- Equations for the determination of the cluster coefficients in a full coupled cluster theory involving single, double and triple cluster operators with respect to an independent particle reference, expressible as a single determinant of spin-orbitals, are derived. The resulting wave operator is full, or untruncated, consistant with the choice of cluster operator truncation and the requirements of the connected cluster theorem. A time-independent diagrammatic approach, based on second quantization and the Wick theorem, is employed. Final equations are presented that avoid the construction of rank three intermediary tensors. The model is seen to be a computationally viable, size-extensive, high-level description of electron correlation in small polyatomic molecules.
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- Funding Information:
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