Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets
| ISSN: |
1432-2234
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| Keywords: |
Numerical Hartree-Fock ; Basis set ; MCSCF
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| Source: |
Springer Online Journal Archives 1860-2000
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| Topics: |
Chemistry and Pharmacology
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| Notes: |
Abstract NHF and NMCSCF results for Cu2 are compared with calculations employing basis set expansions. We find that nearly all previous SCF calculations using Gaussian basis sets have underestimated the bond length by about the same amount (0.03 Å) as that attributed to the unlinked cluster and relativistic corrections. The error is shown to be due to deficiencies in the 3d primitive set which yield sizable basis set superposition errors.
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| Type of Medium: |
Electronic Resource
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| URL: |