New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation (Q5932759)
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scientific article; zbMATH DE number 1607347
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation |
scientific article; zbMATH DE number 1607347 |
Statements
New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation (English)
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7 February 2002
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Several new Gaussian integral transforms to be used with Rys quadrature numerical integration method are presented. These transforms are used in a massively parallel implementation of the gauge-invariant-atomic-orbital method for the calculation of chemical shifts in the context of ab initio Hartree-Fock self-consistent field theory. The computational scalability of the solution of the response equations is demonstrated.
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Gaussian integral transforms
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Rys quadrature numerical integration method
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parallel implementation
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gauge-invariant-atomic-orbital method
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chemical shifts
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Hartree-Fock self-consistent field theory
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computational scalability
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