title: Advances in methods and algorithms in a modern quantum chemistry program package.
abstract: 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.
authors.affiliation: Department of Chemistry, University of California, Berkeley, CA 94720, USA.
authors.forename: Yihan
authors.initials: Y
authors.lastname: Shao
authors.forename: Laszlo Fusti
authors.initials: LF
authors.lastname: Molnar
authors.forename: Yousung
authors.initials: Y
authors.lastname: Jung
authors.forename: Jörg
authors.initials: J
authors.lastname: Kussmann
authors.forename: Christian
authors.initials: C
authors.lastname: Ochsenfeld
authors.forename: Shawn T
authors.initials: ST
authors.lastname: Brown
authors.forename: Andrew T B
authors.initials: AT
authors.lastname: Gilbert
authors.forename: Lyudmila V
authors.initials: LV
authors.lastname: Slipchenko
authors.forename: Sergey V
authors.initials: SV
authors.lastname: Levchenko
authors.forename: Darragh P
authors.initials: DP
authors.lastname: O'Neill
authors.forename: Robert A
authors.initials: RA
authors.lastname: DiStasio
authors.forename: Rohini C
authors.initials: RC
authors.lastname: Lochan
authors.forename: Tao
authors.initials: T
authors.lastname: Wang
authors.forename: Gregory J O
authors.initials: GJ
authors.lastname: Beran
authors.forename: Nicholas A
authors.initials: NA
authors.lastname: Besley
authors.forename: John M
authors.initials: JM
authors.lastname: Herbert
authors.forename: Ching Yeh
authors.initials: CY
authors.lastname: Lin
authors.forename: Troy
authors.initials: T
authors.lastname: Van Voorhis
authors.forename: Siu Hung
authors.initials: SH
authors.lastname: Chien
authors.forename: Alex
authors.initials: A
authors.lastname: Sodt
authors.forename: Ryan P
authors.initials: RP
authors.lastname: Steele
authors.forename: Vitaly A
authors.initials: VA
authors.lastname: Rassolov
authors.forename: Paul E
authors.initials: PE
authors.lastname: Maslen
authors.forename: Prakashan P
authors.initials: PP
authors.lastname: Korambath
authors.forename: Ross D
authors.initials: RD
authors.lastname: Adamson
authors.forename: Brian
authors.initials: B
authors.lastname: Austin
authors.forename: Jon
authors.initials: J
authors.lastname: Baker
authors.forename: Edward F C
authors.initials: EF
authors.lastname: Byrd
authors.forename: Holger
authors.initials: H
authors.lastname: Dachsel
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Doerksen
authors.forename: Andreas
authors.initials: A
authors.lastname: Dreuw
authors.forename: Barry D
authors.initials: BD
authors.lastname: Dunietz
authors.forename: Anthony D
authors.initials: AD
authors.lastname: Dutoi
authors.forename: Thomas R
authors.initials: TR
authors.lastname: Furlani
authors.forename: Steven R
authors.initials: SR
authors.lastname: Gwaltney
authors.forename: Andreas
authors.initials: A
authors.lastname: Heyden
authors.forename: So
authors.initials: S
authors.lastname: Hirata
authors.forename: Chao-Ping
authors.initials: CP
authors.lastname: Hsu
authors.forename: Gary
authors.initials: G
authors.lastname: Kedziora
authors.forename: Rustam Z
authors.initials: RZ
authors.lastname: Khalliulin
authors.forename: Phil
authors.initials: P
authors.lastname: Klunzinger
authors.forename: Aaron M
authors.initials: AM
authors.lastname: Lee
authors.forename: Michael S
authors.initials: MS
authors.lastname: Lee
authors.forename: Wanzhen
authors.initials: W
authors.lastname: Liang
authors.forename: Itay
authors.initials: I
authors.lastname: Lotan
authors.forename: Nikhil
authors.initials: N
authors.lastname: Nair
authors.forename: Baron
authors.initials: B
authors.lastname: Peters
authors.forename: Emil I
authors.initials: EI
authors.lastname: Proynov
authors.forename: Piotr A
authors.initials: PA
authors.lastname: Pieniazek
authors.forename: Young Min
authors.initials: YM
authors.lastname: Rhee
authors.forename: Jim
authors.initials: J
authors.lastname: Ritchie
authors.forename: Edina
authors.initials: E
authors.lastname: Rosta
authors.forename: C David
authors.initials: CD
authors.lastname: Sherrill
authors.forename: Andrew C
authors.initials: AC
authors.lastname: Simmonett
authors.forename: Joseph E
authors.initials: JE
authors.lastname: Subotnik
authors.forename: H Lee
authors.initials: HL
authors.lastname: Woodcock
authors.forename: Weimin
authors.initials: W
authors.lastname: Zhang
authors.forename: Alexis T
authors.initials: AT
authors.lastname: Bell
authors.forename: Arup K
authors.initials: AK
authors.lastname: Chakraborty
authors.forename: Daniel M
authors.initials: DM
authors.lastname: Chipman
authors.forename: Frerich J
authors.initials: FJ
authors.lastname: Keil
authors.forename: Arieh
authors.initials: A
authors.lastname: Warshel
authors.forename: Warren J
authors.initials: WJ
authors.lastname: Hehre
authors.forename: Henry F
authors.initials: HF
authors.lastname: Schaefer
authors.forename: Jing
authors.initials: J
authors.lastname: Kong
authors.forename: Anna I
authors.initials: AI
authors.lastname: Krylov
authors.forename: Peter M W
authors.initials: PM
authors.lastname: Gill
authors.forename: Martin
authors.initials: M
authors.lastname: Head-Gordon
mesh_terms: D000465:Algorithms; D001703:Biophysics / Q000379:methods*; D016000:Cluster Analysis; D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D011789:Quantum Theory; D013816:Thermodynamics