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Advances in methods and algorithms in a modern quantum chemistry program package

Shao, Yihan; Fusti-Molnar, Laszlo; Jung, Yousung; Kussmann, Jorg; Ochsenfeld, Christian; Brown, Shawn; Gilbert, Andrew; Slipchenko, Lyudmila; Levchenko, Sergey; O'Neill, Darragh; Di Stasio, Robert; Lochan, Rohini; Wang, Tao; Beran, Gregory; Besley, Nicholas; Herbert, John; Lin, Ching-Yeh; Van Voorhis, Troy; Chien, Siu-Hung; Sodt, Alex; Steele, Ryan; Rassolov, Vitaly; Maslen, Paul; Korambath, Prakashan; Adamson, Ross; Austin, Brian; Baker, Jon; Byrd, Edward; Dachsel, Holger; Doerksen, Robert; Dreuw, Andreas; Dunietz, Barry; Dutoi, Anthony; Furlani, Thomas; Gwaltney, Steven; Heyden, Andreas; Hirata, So; Hsu, Chao-Ping; Kedziora, Gary; Khalilian, Alireza; Klunzinger, Phil; Lee, Aaron; Lee, Michael; Liang, WanZhen; Lotan, Itay; Nair, Nikhil; Peters, Baron; Proynov, Emil; Pieniazek, Piotr; Rhee, Young; Ritchie, Jim; Rosta, Edina; Sherrill, C; Simmonett, Andrew; Subotnik, Joseph; Woodcock, H; Zhang, Weimin; Bell, Alexis; Chakraborty, Arup; Chipman, Daniel; Keil, Frerich; Warshel, Arieh; Hehre, Warren; Schaefer , Henry; Kong, Jing; Krylov, Anna; Gill, Peter; Head-Gordon, Martin


Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/b517914a


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