Molecular symmetry in ab initio calculations (Q1821494)
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scientific article; zbMATH DE number 3999115
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Molecular symmetry in ab initio calculations |
scientific article; zbMATH DE number 3999115 |
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Molecular symmetry in ab initio calculations (English)
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1987
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A scheme is presented for the construction of the Fock matrix in LCAO-SCF calculations and for the transformation of basis integrals to LCAO-MO integrals that can utilize several symmetry unique lists of integrals corresponding to different symmetric groups. The algorithm is fully compatible with vector processing machines and is especially suited for parallel processing machines.
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ab initio configuration interaction wavefunctions
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molecular symmetry
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Fock matrix
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LCAO-SCF calculations
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LCAO-MO integrals
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symmetric groups
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