The efficient transformation of (m0|n0) to (ab|cd) two-electron repulsion integrals

✍ Scribed by Benny G. Johnson; Peter M.W. Gill; John.A. Pople

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 947 KB
• Volume: 206
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85546-z

✦ Synopsis

A new method is presented for transforming (m0 I nO) jntegrals to (nb I@) integrals eff55cntly. A key feature of the new ag preach is the optimization of the total number of memory operations (mops) rather than floating-point operations (flops). Solutions to the inherent tree-search pmblem were obtained which are radically different than those following when flops are taken as the cost function. These involve new, multi-unit angular momentum transfer relations which belong to a general family having the familiar onsunit transfer relation of Head-Gordon and Pople as its simplest member. CPU timings demonstrate the new method to be clearly superior to two otbers considered, including optimal use of the one-unit transfer relation alone.