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: |
| _version_ | 1798295960309202944 |
|---|---|
| autor | Partridge, Harry Richman, Kent W. McCullough, E. A. |
| autorsonst | Partridge, Harry Richman, Kent W. McCullough, E. A. |
| book_url | http://dx.doi.org/10.1007/BF00528324 |
| datenlieferant | nat_lic_papers |
| hauptsatz | hsatz_simple |
| identnr | NLM201108380 |
| issn | 1432-2234 |
| journal_name | Theoretical chemistry accounts |
| materialart | 1 |
| 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. |
| package_name | Springer |
| publikationsjahr_anzeige | 1988 |
| publikationsjahr_facette | 1988 |
| publikationsjahr_intervall | 8014:1985-1989 |
| publikationsjahr_sort | 1988 |
| publisher | Springer |
| reference | 74 (1988), S. 151-155 |
| schlagwort | Numerical Hartree-Fock Basis set MCSCF |
| search_space | articles |
| shingle_author_1 | Partridge, Harry Richman, Kent W. McCullough, E. A. |
| shingle_author_2 | Partridge, Harry Richman, Kent W. McCullough, E. A. |
| shingle_author_3 | Partridge, Harry Richman, Kent W. McCullough, E. A. |
| shingle_author_4 | Partridge, Harry Richman, Kent W. McCullough, E. A. |
| shingle_catch_all_1 | Partridge, Harry Richman, Kent W. McCullough, E. A. Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets Numerical Hartree-Fock Basis set MCSCF Numerical Hartree-Fock Basis set MCSCF 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. 1432-2234 14322234 Springer |
| shingle_catch_all_2 | Partridge, Harry Richman, Kent W. McCullough, E. A. Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets Numerical Hartree-Fock Basis set MCSCF Numerical Hartree-Fock Basis set MCSCF 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. 1432-2234 14322234 Springer |
| shingle_catch_all_3 | Partridge, Harry Richman, Kent W. McCullough, E. A. Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets Numerical Hartree-Fock Basis set MCSCF Numerical Hartree-Fock Basis set MCSCF 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. 1432-2234 14322234 Springer |
| shingle_catch_all_4 | Partridge, Harry Richman, Kent W. McCullough, E. A. Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets Numerical Hartree-Fock Basis set MCSCF Numerical Hartree-Fock Basis set MCSCF 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. 1432-2234 14322234 Springer |
| shingle_title_1 | Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets |
| shingle_title_2 | Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets |
| shingle_title_3 | Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets |
| shingle_title_4 | Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets |
| sigel_instance_filter | dkfz geomar wilbert ipn albert fhp |
| source_archive | Springer Online Journal Archives 1860-2000 |
| timestamp | 2024-05-06T09:44:30.419Z |
| titel | Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets |
| titel_suche | Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets |
| topic | V |
| uid | nat_lic_papers_NLM201108380 |