What are the seminal papers for ERIs?
- 1950 Boys
Based on the Rys quadrature:
- 1976,1983 Dupuis, Rys, and King x2 (Rys quadrature)
- 1978 Pople and Hehre (uses Rys quadrature, good for highly contracted s and p functions)
- 1986, 1988 Obara and Saika x 3 (reduce FLOPS by recurrence relation)
- 1988, 1989, 1990, 1991 Gill, Head-Gordon and Pople x 4 (reduce FLOPS, contraction scheme, "horizontal transfer equations")
- 1991, 1993 Lindh, Ryu, and Liu x2 (OS and GHP are less efficient than DRK when there's not much contraction)
- 1991,1996 Ishida x 2 (ACE has "attractive" FLOPS)
- 2001 Dupuis and Marquez (combination of the above to optimize FLOPS) [implementable! but notation isn't familiar to all]
- 2004 Valeev libint
- 2014 Sun (libcint, uses DRK algorithm)
- 2014 Schwenke
- 2015 Shizgal
- 2016 King
Based on the McMurchie-Davidson scheme
- 1978 McMurchie Davidson (angular momentum transfer)
- 2022 Neese (SHARK) [implementable!]
Independent/largely-unnoticed
- 2018 Milovanovic
Parallelization and hardware-related optimizations
- 1994 Blelloch et al.
- 2007 Yasuda
- 2010 Asadschev et al.
- 2011 Luehr et al.
- 2012 Asadchev and Gordon
- 2013 Titove et al.
Reviews?
- 1994 M. W. Gill,Adv. Quantum Chem.1994,25, 141.
- 2002 R. Lindh, in Encylopedia Comp Chem (Ed: P. von Rague-Schleyer), JohnWiley & Sons, Chichester
- 2018 Samu (PhD thesis, notation still complicated) PDF/ertekezes.pdf