Molecular integrals with Slater basis. II. Fast computational algorithms
Fernández Rico, J. ; López, R. ; Ramírez, G.
College Park, Md. : American Institute of Physics (AIP)
Published 1989
College Park, Md. : American Institute of Physics (AIP)
Published 1989
| ISSN: |
1089-7690
|
|---|---|
| Source: |
AIP Digital Archive
|
| Topics: |
Physics
Chemistry and Pharmacology
|
| Notes: |
A new algorithm for the calculation of molecular integrals involving STOs is reported. The algorithm enables us to obtain every two-center one-electron integral and the long-range many-center one- and two-electron integrals. The efficient implementation of the algorithm is discussed and its performance is thoroughly tested. The analysis on the stability of the relations employed in the calculation of multipolar moments is included. Futhermore, the computer time required to carry out each step (construction of basic matrices, calculation of multipolar moments, and calculation of two-electron integrals) has also been analyzed. The range of validity of this approach is shown in several molecular integrals.
|
| Type of Medium: |
Electronic Resource
|
| URL: |
| _version_ | 1798289748162248707 |
|---|---|
| autor | Fernández Rico, J. López, R. Ramírez, G. |
| autorsonst | Fernández Rico, J. López, R. Ramírez, G. |
| book_url | http://dx.doi.org/10.1063/1.456800 |
| datenlieferant | nat_lic_papers |
| hauptsatz | hsatz_simple |
| identnr | NLZ218875703 |
| issn | 1089-7690 |
| journal_name | The Journal of Chemical Physics |
| materialart | 1 |
| notes | A new algorithm for the calculation of molecular integrals involving STOs is reported. The algorithm enables us to obtain every two-center one-electron integral and the long-range many-center one- and two-electron integrals. The efficient implementation of the algorithm is discussed and its performance is thoroughly tested. The analysis on the stability of the relations employed in the calculation of multipolar moments is included. Futhermore, the computer time required to carry out each step (construction of basic matrices, calculation of multipolar moments, and calculation of two-electron integrals) has also been analyzed. The range of validity of this approach is shown in several molecular integrals. |
| package_name | American Institute of Physics (AIP) |
| publikationsjahr_anzeige | 1989 |
| publikationsjahr_facette | 1989 |
| publikationsjahr_intervall | 8014:1985-1989 |
| publikationsjahr_sort | 1989 |
| publikationsort | College Park, Md. |
| publisher | American Institute of Physics (AIP) |
| reference | 91 (1989), S. 4213-4222 |
| search_space | articles |
| shingle_author_1 | Fernández Rico, J. López, R. Ramírez, G. |
| shingle_author_2 | Fernández Rico, J. López, R. Ramírez, G. |
| shingle_author_3 | Fernández Rico, J. López, R. Ramírez, G. |
| shingle_author_4 | Fernández Rico, J. López, R. Ramírez, G. |
| shingle_catch_all_1 | Fernández Rico, J. López, R. Ramírez, G. Molecular integrals with Slater basis. II. Fast computational algorithms A new algorithm for the calculation of molecular integrals involving STOs is reported. The algorithm enables us to obtain every two-center one-electron integral and the long-range many-center one- and two-electron integrals. The efficient implementation of the algorithm is discussed and its performance is thoroughly tested. The analysis on the stability of the relations employed in the calculation of multipolar moments is included. Futhermore, the computer time required to carry out each step (construction of basic matrices, calculation of multipolar moments, and calculation of two-electron integrals) has also been analyzed. The range of validity of this approach is shown in several molecular integrals. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_2 | Fernández Rico, J. López, R. Ramírez, G. Molecular integrals with Slater basis. II. Fast computational algorithms A new algorithm for the calculation of molecular integrals involving STOs is reported. The algorithm enables us to obtain every two-center one-electron integral and the long-range many-center one- and two-electron integrals. The efficient implementation of the algorithm is discussed and its performance is thoroughly tested. The analysis on the stability of the relations employed in the calculation of multipolar moments is included. Futhermore, the computer time required to carry out each step (construction of basic matrices, calculation of multipolar moments, and calculation of two-electron integrals) has also been analyzed. The range of validity of this approach is shown in several molecular integrals. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_3 | Fernández Rico, J. López, R. Ramírez, G. Molecular integrals with Slater basis. II. Fast computational algorithms A new algorithm for the calculation of molecular integrals involving STOs is reported. The algorithm enables us to obtain every two-center one-electron integral and the long-range many-center one- and two-electron integrals. The efficient implementation of the algorithm is discussed and its performance is thoroughly tested. The analysis on the stability of the relations employed in the calculation of multipolar moments is included. Futhermore, the computer time required to carry out each step (construction of basic matrices, calculation of multipolar moments, and calculation of two-electron integrals) has also been analyzed. The range of validity of this approach is shown in several molecular integrals. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_4 | Fernández Rico, J. López, R. Ramírez, G. Molecular integrals with Slater basis. II. Fast computational algorithms A new algorithm for the calculation of molecular integrals involving STOs is reported. The algorithm enables us to obtain every two-center one-electron integral and the long-range many-center one- and two-electron integrals. The efficient implementation of the algorithm is discussed and its performance is thoroughly tested. The analysis on the stability of the relations employed in the calculation of multipolar moments is included. Futhermore, the computer time required to carry out each step (construction of basic matrices, calculation of multipolar moments, and calculation of two-electron integrals) has also been analyzed. The range of validity of this approach is shown in several molecular integrals. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_title_1 | Molecular integrals with Slater basis. II. Fast computational algorithms |
| shingle_title_2 | Molecular integrals with Slater basis. II. Fast computational algorithms |
| shingle_title_3 | Molecular integrals with Slater basis. II. Fast computational algorithms |
| shingle_title_4 | Molecular integrals with Slater basis. II. Fast computational algorithms |
| sigel_instance_filter | dkfz geomar wilbert ipn albert |
| source_archive | AIP Digital Archive |
| timestamp | 2024-05-06T08:05:46.170Z |
| titel | Molecular integrals with Slater basis. II. Fast computational algorithms |
| titel_suche | Molecular integrals with Slater basis. II. Fast computational algorithms |
| topic | U V |
| uid | nat_lic_papers_NLZ218875703 |