GENERAL QUANTUM-MECHANICAL OPERATORS - AN OPEN-ENDED APPROACH FOR ONE-ELECTRON INTEGRALS WITH GAUSSIAN BASES

A universal computational approach for evaluating integrals over gaussian basis functions for general operators of the form (Formula Presented.) 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. Copyright © 1990 John Wiley & Sons, Inc.