Within the Q-Chem program, an Atomic Orbital integrals (AOInts) package has been developed which, while relatively invisible to the user, is one of the keys to the overall speed and efficiency of the Q-Chem program.
“Ever since Boys’ introduction of Gaussian basis sets to quantum chemistry in
1950, the calculation and handling of the notorious two-electron repulsion
integrals (ERIs) over Gaussian functions has been an important avenue of
research for practicing computational chemists. Indeed, the emergence of
practically useful computer programs has been fueled in no small part by
the development of sophisticated algorithms to compute the very large number of
ERIs that are involved in calculations on molecular systems of even modest size”.
J. Phys. Chem.
(1990), 94, pp. 5564.
The ERI engine of any competitive quantum chemistry software package will be
one of the most complicated aspects of the package as whole. Coupled with the
importance of such an engine’s efficiency, a useful yardstick of a program’s
anticipated performance can be quickly measured by considering the components
of its ERI engine. In recent times, developers at Q-Chem, Inc. have made
significant contributions to the advancement of ERI algorithm technology (for
example, see Refs.
J. Phys. Chem.
(1990), 94, pp. 5564. , 369 Adv. Quantum Chem.
(1994), 25, pp. 141. , 22 J. Chem. Phys.
(1997), 107, pp. 124. , 336 Chem. Phys. Lett.
(1993), 206, pp. 225. , 364 Int. J. Quantum Chem.
(1991), 40, pp. 745. , 368 Int. J. Quantum Chem.
(1991), 40, pp. 753. , 366 Chem. Phys. Lett.
(1994), 217, pp. 65. , 439 J. Chem. Phys.
(1988), 89, pp. 5777. , 528 Chem. Phys. Lett.
(1993), 206, pp. 229. , 529 Chem. Phys. Lett.
(1993), 206, pp. 239. ), and it is not surprising that Q-Chem’s AOInts package is considered the most advanced of its kind.