Surya Narayan Panigrahy

US Patent:

57778892, Jul 7, 1998

Filed:

Sep 22, 1994

Appl. No.:

8/310460

Inventors:

Ajaya Kumar Mohanty - Red Hook NY
Surya Narayan Panigrahy - Woodridge IL

Assignee:

International Business Machines Corporation - Armonk NY

International Classification:

G06F 1900

US Classification:

364499

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.