General quantum mechanical operators. An open-ended approach for one-electron integrals with Gaussian bases
✍ Scribed by Joseph D. Augspurger; Clifford E. Dykstra
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 574 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
universal computational approach for evaluating integrals over gaussian basis functions for general operators of the form is presented. The implementation is open-ended with respect to the types of basis functions (s,p, d,f,g, h . . .)
and with respect to the integers that specify the operator. These one-electron integrals comprise operators associated with electrical and magnetic properties of molecules and include those needed to find multipole polarizabilities, multipole susceptibilities, chemical shifts, and so on. The scheme also generates the usual kinetic, nuclear attraction, and overlap operators.