Method and apparatus for evaluating molecular structures using r

Details Method and apparatus for evaluating molecular structures using r Method and apparatus for evaluating molecular structures using r

1994-09-22

1998-07-07

Ruggiero, Joseph

Boots, shoes, and leggings

364578, G06F 1900

Patent

active

057778892

ABSTRACT:
An improved method of evaluating molecular structures using relativistic integral equations. The method transforms Cartesian non-relativistic integrals into relativistic integrals using a two-step process. A first step transforms two indecises of the non-relativistic integral equations into a plurality of intermediate equations. A second step transforms the plurality of intermediate set of integrals into relativistic integral. The relativistic integrals are then used to evaluate the relativistic behavior of the molecular structure.

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patent: 4855931 (1989-08-01), Saunders
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patent: 5420805 (1995-05-01), Still et al.
patent: 5424963 (1995-06-01), Turner et al.
"A Dirac-Fock Self-Consistent Field Method for Closed-Shell Molecules Including Breit Interaction", A. K. Mohanty, International Journal of Quantum Chemistry, vol. 42, pp. 627-662 (1992).

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