Application of localized molecular orbitals to the solution of semiempirical
self-consistent field equations
Int. J. Quantum Chem., 58 (2):
133--146 (1996)Abstract
When conventional matrix algebra is used to solve the semiempirical
self-consistent field equations for large systems, the time required
rises as the third power of the size of the system. A consequence
of this is that self-consistent calculations of large systems such
as enzymes are impractical. By using localized molecular orbitals
instead of matrix methods, the time required for these systems can
be made almost proportional to the size of the system. In partial
geometry optimizations, the time required depends only upon the size
of the fragment being optimized and is almost independent of the
size of the whole system. �1996 John Wiley & Sons, Inc.