The Dirac Equation in the algebraic approximation. VII. A comparison of molecular finite difference and finite basis set calculations using distributed Gaussian basis sets
HM Quiney, VN Glushkov, S Wilson, JR Sabin (ed.), E Brandas (ed.)
ADVANCES IN QUANTUM CHEMISTRY, VOL 39: NEW PERSPECTIVES IN QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, PT 1 | ELSEVIER ACADEMIC PRESS INC | Published : 2001
A comparison is made of the accuracy achieved in finite difference and finite basis set approximations to the Dirac equation for the ground state of the hydrogen molecular ion. The finite basis set calculations are carried out using a distributed basis set of Gaussian functions the exponents and positions of which were determined by revoking the variational principle for the corresponding non-relativistic problem. Using only 27 s-type functions for the large component and a small component basis set constructed according to the kinetic balance prescription a sub-μHartree level of accuracy is achieved in the finite basis set solutions when compared with the finite difference study reported by..View full abstract
Awarded by UK Engineering and Physical Sciences Research Council
HMQ wishes to acknowledge the hospitality of the School of Chemistry at the University of Melbourne and the facilities made available by Prof. F.P. Larkins. SW acknowledges the support of the UK Engineering and Physical Sciences Research Council under Grant GR/M74627.