作者
Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jörg Kussmann, Christian Ochsenfeld, Shawn T Brown, Andrew TB Gilbert, Lyudmila V Slipchenko, Sergey V Levchenko, Darragh P O’Neill, Robert A DiStasio Jr, Rohini C Lochan, Tao Wang, Gregory JO Beran, Nicholas A Besley, John M Herbert, Ching Yeh Lin, Troy Van Voorhis, Siu Hung Chien, Alex Sodt, Ryan P Steele, Vitaly A Rassolov, Paul E Maslen, Prakashan P Korambath, Ross D Adamson, Brian Austin, Jon Baker, Edward FC Byrd, Holger Dachsel, Robert J Doerksen, Andreas Dreuw, Barry D Dunietz, Anthony D Dutoi, Thomas R Furlani, Steven R Gwaltney, Andreas Heyden, So Hirata, Chao-Ping Hsu, Gary Kedziora, Rustam Z Khalliulin, Phil Klunzinger, Aaron M Lee, Michael S Lee, WanZhen Liang, Itay Lotan, Nikhil Nair, Baron Peters, Emil I Proynov, Piotr A Pieniazek, Young Min Rhee, Jim Ritchie, Edina Rosta, C David Sherrill, Andrew C Simmonett, Joseph E Subotnik, H Lee Woodcock Iii, Weimin Zhang, Alexis T Bell, Arup K Chakraborty, Daniel M Chipman, Frerich J Keil, Arieh Warshel, Warren J Hehre, Henry F Schaefer III, Jing Kong, Anna I Krylov, Peter MW Gill, Martin Head-Gordon
发表日期
2006
来源
Physical Chemistry Chemical Physics
卷号
8
期号
27
页码范围
3172-3191
出版商
Royal Society of Chemistry
简介
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 calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.
引用总数
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Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld… - Physical Chemistry Chemical Physics, 2006