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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 MPhys Chem Chem Phys 2006[Jul]; 8 (27): 3172-91Advances 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.|*Algorithms[MESH]|*Quantum Theory[MESH]|Biophysics/*methods[MESH]|Cluster Analysis[MESH]|Electrons[MESH]|Magnetic Resonance Spectroscopy[MESH]|Models, Chemical[MESH]|Thermodynamics[MESH] |
