Molecular integrals with Slater basis. III. Three-center nuclear attraction integrals
Rico, J. Fernández ; López, R. ; Ramírez, G.
College Park, Md. : American Institute of Physics (AIP)
Published 1991
College Park, Md. : American Institute of Physics (AIP)
Published 1991
| ISSN: |
1089-7690
|
|---|---|
| Source: |
AIP Digital Archive
|
| Topics: |
Physics
Chemistry and Pharmacology
|
| Notes: |
We discuss the calculation of the general three-center nuclear attraction integrals with Slater type orbitals using a one-center expansion method which exploits the algorithms previously developed by us for long-range integrals. From the analysis of the numerical stability, accuracy, and computational cost we conclude that the reported procedure is suitable for the calculation of these integrals with any desired precision. Moreover, we have found that most of these integrals can be obtained with high accuracy at a very low computational cost, but the procedure could be too expensive for a few of them.
|
| Type of Medium: |
Electronic Resource
|
| URL: |