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Advances in methods and algorithms in a modern quantum chemistry program package.
Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA Jr, Lochan RC, Wang T, Beran GJ, Besley NA, Herbert JM, Lin CY, Van Voorhis T, Chien SH, Sodt A, Steele RP, Rassolov VA, Maslen PE, Korambath PP, Adamson RD, Austin B, Baker J, Byrd EF, Dachsel H, Doerksen RJ, Dreuw A, Dunietz BD, Dutoi AD, Furlani TR, Gwaltney SR, Heyden A, Hirata S, Hsu CP, Kedziora G, Khalliulin RZ, Klunzinger P, Lee AM, Lee MS, Liang W, Lotan I, Nair N, Peters B, Proynov EI, Pieniazek PA, Rhee YM, Ritchie J, Rosta E, Sherrill CD, Simmonett AC, Subotnik JE, Woodcock HL 3rd, Zhang W, Bell AT, Chakraborty AK, Chipman DM, Keil FJ, Warshel A, Hehre WJ, Schaefer HF 3rd, Kong J, Krylov AI, Gill PM, Head-Gordon M. Shao Y, et al. Phys Chem Chem Phys. 2006 Jul 21;8(27):3172-91. doi: 10.1039/b517914a. Epub 2006 Jun 12. Phys Chem Chem Phys. 2006. PMID: 16902710 Review.
BFW: a density functional for transition metal clusters.
Addicoat MA, Buntine MA, Metha GF, Gilbert AT, Gill PM. Addicoat MA, et al. J Phys Chem A. 2007 Apr 5;111(13):2625-8. doi: 10.1021/jp067752l. Epub 2007 Mar 14. J Phys Chem A. 2007. PMID: 17388353 Free article.
Resolutions of the Coulomb operator.
Varganov SA, Gilbert AT, Deplazes E, Gill PM. Varganov SA, et al. J Chem Phys. 2008 May 28;128(20):201104. doi: 10.1063/1.2939239. J Chem Phys. 2008. PMID: 18513003
77 results