ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A new formalism is presented, based upon the finite element method, that permits a dual representation of orbitals in terms of exponential or Gaussian functions as both an integral over the space of exponential parameters and as a linear combination of basis functions. The method has been implemented for the atomic Hartree-Fock problem using exponential functions and test calculations made for atoms ranging from B to Cl. Accurate and consistent results can be obtained for a variety of atoms in a simple way using computational schemes that are systematic and hierarchic in nature. The new formalism is promising for any method where the calculation of integrals is not a major problem, such as some approaches of the density functional method and the pseudospectral formulation of ab initio methods. © 1992 by John Wiley & Sons, Inc.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540131004
