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