Polyatomic SCF calculations with numerical orbitals. II: Methods to reduce integration and truncation error (Q1111356)
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scientific article; zbMATH DE number 4076567
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| English | Polyatomic SCF calculations with numerical orbitals. II: Methods to reduce integration and truncation error |
scientific article; zbMATH DE number 4076567 |
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Polyatomic SCF calculations with numerical orbitals. II: Methods to reduce integration and truncation error (English)
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1988
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We discuss an improved technique for handling the Coulomb singularity in the momentum space Hartree-Fock equations. This method improves the quality of numerical orbitals by significantly reducing the integration error. We also examine a number of ways of reducing truncation error in these calculations.
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polyatomic SCF calculations
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Coulomb singularity
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momentum space Hartree- Fock equations
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numerical orbitals
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truncation error
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0.7146756052970886
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0.702332079410553
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0.6903274655342102
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