QUANTUM MECHANICS OF HO2. II. STANDARD LIST OF TWO ELECTRON INTEGRALS.
Abstract
The report describes the basic theory for setting up standard lists of integrals to omit those combinations of parameters which would lead to zero values because of a selection rule and those lower order combinations which give integrals of replicate values. Descriptions are then given of four programs and their principal auxiliary subroutines or functions. Program PRPU generates the standard list for two-center integrals as a deck of cards. Program HIMN reads this deck and calls for computation of the two-center molecular integrals by a Harris program. Program ST02L translates nomenclature on output cards from the MI-DIAT two-center molecular integral program into one understood by the writer's subroutine ITl, finds locations where that integral belongs in the standard list and stores. The Wright-Pitzer main programs for AABC and ABAC three-center integrals have been slightly modified to call a subroutine READ which inputs the initial wave function parameters and rearranges them to present for processing by the Wright-Pitzer programs. READ also calls for promotion of indices to the set of next higher order. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 01, 1964
- Accession Number
- AD0601121
Entities
People
- D. S. Villars
Organizations
- Naval Air Weapons Station China Lake