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Get Free AccessAdvances 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.
Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jörg Kußmann, Christian Ochsenfeld, Shawn T. Brown, Andrew T. B. Gilbert, Lyudmila V. Slipchenko, Sergey V. Levchenko, D.P. O'Neill, Robert A. DiStasio, Rohini C. Lochan, Tao Wang, Gregory J. O. Beran, Nicholas A. Besley, John M. Herbert, Ching Yeh Lin, Troy Van Voorhis, Siu Hung Chien, Alexander J. Sodt, Ryan P. Steele, Vitaly A. Rassolov, Paul E. Maslen, Prakashan Korambath, Ross D. Adamson, Brian Austin, Jon Baker, Edward F. C. 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 S. Kedziora, Rustam Z. Khalliulin, Phil Klunzinger, Aaron M. Lee, Michael S. Lee, WanZhen Liang, Itay Lotan, Nikhil U. Nair, Baron Peters, Emil Proynov, Piotr A. Pieniazek, Young Min Rhee, Jim Ritchie, Edina Rosta, C. David Sherrill, Andrew C. Simmonett, Joseph E. Subotnik, H. Lee Woodcock, Wei-Min Zhang, Alexis Bell, Arup K. Chakraborty, Daniel M. Chipman, Frerich J. Keil, Arieh Warshel, Warren J. Hehre, Henry F. Schaefer, Jing Kong, Anna I. Krylov, Peter M. W. Gill, Martin Head‐Gordon (2006). Advances in methods and algorithms in a modern quantum chemistry program package. , 8(27), DOI: https://doi.org/10.1039/b517914a.
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Type
Article
Year
2006
Authors
68
Datasets
0
Total Files
0
Language
en
DOI
https://doi.org/10.1039/b517914a
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