Major codes
Code Search name(§) Type Description License Citations(§) (2011-15)
Gaussian (*)
Frisch
WFM, DFT AE, PSP, GTO C 18700
VASP (*,**) Kresse DFT, WFM PSP, PW, PAW C(O) [1] 16500
Gromacs (*)
Lindahl
FF   G 9240
Amber (*)
Kollman
FF   C(O) 8590
LAMMPS(*)
Plimpton
FF   G 6910
CHARMM
Karplus
FF   C(O) 6420
NAMD (*)
Schulten
FF   F(O) 6300
CASTEP (*;**)
Payne
DFT, WFM PSP, PW, PAW C [2] 5970
GROMOS
Van Gunsteren
FF   C(O) 5570
GAMESS (*)
Gordon
WFM, DFT AE, PSP, GTO F 5360
Discovery Studio
Accelrys
FF, DFT See CHARMM for FF and DMol3 for DFT C 5280
WIEN2k (*,**)
Blaha
DFT, WFM AE, LAPW C 4880
Quantum ESPRESSO (*,**)
Giannozzi
DFT, WFM PSP, PW G(O) 4810
Molpro
Werner
DFT, WFM AE, PSP, GTO C 4190
SIESTA (*,**)
Soler
DFT PSP, NAO, PAW G 4040
TURBOMOLE (*,**)
Ahlrichs
WFM, DFT AE, PSP, GTO C 3730
MOE
Chemical Computing Group
FF, WFM See Gaussian, ADF, MOPAC, GAMESS for WFM C 3550
DMol3 (*,**)
Delley
DFT AE, PSP, NAO C 2893
ADF
Baerends
DFT, WFM AE, STO C 2860
ASE/ASAP (*,**)
Jacobsen
FF   G(O) 2820
ORCA (*,**)
Neese
WFM, DFT AE, PSP, GTO F 2540
TINKER (*)
Ponder
FF   G 2230
CRYSTAL (*)
Dovesi
DFT, WFM AE, PSP, GTO C [2,3] 2225
MOPAC
Stewart
FF, WFM PSP, STO F(O)[4] 2070
GULP
Gale
FF   F [4] 2060
MacroModel
Schrödinger
FF   C 1970
FEFF (**)
Rehr
Spectroscopy   C 1920
ABINIT (*,**)
Gonze
DFT, WFM PSP, PW, WLT G 1870
BOSS
Jorgensen
FF   C(O) 1870
DL_POLY
Smith
FF   F(O) [4] 1780
Jaguar
Schrödinger
DFT, HF AE, PSP, GTO, STO C 1670
Dalton
Ågren
WFM GTO, PSP F 1580
NWChem (*)
Valiev
DFT, WFM, FF AE, PSP, GTO, PW, PAW F(O) 1410
WHAT IF
Vriend
FF   C 1230
MOLCAS
Lindh
WFM, DFT AE, PSP, GTO C [5] 1200
CP2K (**)
Hutter
DFT, WFM AE, PSP, GTO, PW G 1190
ACES III
Bartlett
DFT, WFM GTO, PSP G 1150
Q-Chem
Shao
WFM, DFT AE, PSP, GTO C 1740
YASARA
Krieger
FF   C 1040
CPMD (*,**)
Hutter
DFT PW, PSP F 938
TB-LMTO-ASA (Stuttgart) (*)
Andersen
DFT, TB AE, LMTO, MTO F 840
Atomistix ToolKit (ATK) (*,**)
QuantumWise
DFT, TB, FF See VASP, ABINIT, FHI-aims, Quantum ESPRESSO C 813
octopus (*,**)
Rubio
DFT PSP, RS G 792
CFOUR
Stanton
WFM AE, PSP, GTO F 738
ESPResSo and ESPResso++ (**)
Holm
FF   G(O) 704
FoldX
Serrano
FF   F [4] 650
GPAW (**)
Mortensen
DFT PSP, PW, PAW, RS, NAO G 624
DIRAC
Saue
DFT, WFM AE, LAO F(O) 579
CASINO (**)
Needs and López Ríos
QMC AE, PSP, PW, GTO, STO, NAO F [4] 475
FPLO (**)
Koepernik
DFT AE, NAO C 459
FHI-aims (*,**)
Blum
DFT, WFM AE, NAO C(O) 407
OpenMX
Ozaki
DFT PSP, NAO G 359
COLUMBUS
Lischka
WFM AE, GTO F 333
Smeagol
Lambert
DFT PSP, NAO F 302
HOOMD-blue
Anderson
FF   G 265
Elk (**)
Dewhurst
DFT, WFM AE, LAPW G 225
Yambo
Marini
DFT PSP, PW G 220
FLEUR (**)
Blügel
DFT, WFM AE, LAPW F(O) 212
COSMOS-software
Sternberg
FF   C 209
ONETEP (**)
Skylaris
DFT PSP, PW C 204
ACEMD
Fabritiis
FF   C 204
CONQUEST O(N) (*,**)
Bowler and Miyazaki
DFT, TB AE, PSP, NAO, PW I 201
Psi4
Sherrill
WFM, DFT AE, GTO F(O) 187
TeraChem
Martinez
DFT, WFM AE, PSP, GTO C 175
exciting (*,**)
Draxl
DFT AE, LAPW G 171
BerkeleyGW (*,**)
Louie
WFM AE, PSP, PW, NAO, RS F(O) 140
PARSEC
Saad
DFT PSP, RS G 135
BigDFT
Genovese
DFT, WFM PSP, WLT G 141
MCCCS Towhee
Martin
FF   G 116
PWPAW / ATOMPAW
Holzwarth
DFT AE, PSP, PW, PAW F(O) 105
RMCprofile
Tucker
FF   F 100
MADNESS
Harrison
DFT, WFM AE, WLT G 99
Qbox
Gygi
DFT PW, PSP G(O) 95
NRLMOL
Pederson
DFT AE, PSP, GTO F 86
MOIL
Elber
FF   G 86
ORAC
Marchi
FF   G 85
Q
Åqvist
FF   F(O)[4] 76
MPQC
Janssen
WFM, DFT AE, GTO G 61
jDFTx / DFT++
Sundararaman
DFT, WFM AE, PSP, PW G 37
ERKALE
Lehtola
DFT, WFM AE, GTO G 31
DFTB+ (**)
Aradi
TB   F [4] 30
S/PHI/nX (*,**)
Boeck
DFT PSP, PW A 29
gSAFT
PSe
FF   C 24
PLATO
Horsfield
TB, DFT AE, PSP, NAO I 21
LibAtoms / QUIP / GAP
Csanyi
FF, TB   G 19
BAGEL
Shiozaki
DFT, WFM PSP, GTO G 19
RedMD
Trylska
FF   G 13
GPIUTMD
Ziaei-Rad
FF   I 7
ASW program package
Kübler
DFT AE, ASW A 6
WEST
Govoni
DFT, WFM PSP, PW G(O) 5
TREMOLO-X
Griebel
FF   I 4

(§) Citations are obtained from Google Scholar, by searching the code name AND the "Search name", in the period 2011-2015. "Search name" is the name of a representative developer, or the company name (shown in italic), that helps narrowing the search to the documents containing reference to the actual code under consideration. By hovering over the "Search name", the actual string used to search in Google Scholar is shown. The search was performed on April 2016 . The significance of the citation numbers should not be overrated (as in any citation analysis). For example, young codes that were only developed in the last 7-8 years may have a high gradient of their employment in the community but still have a rather low citation index in the table. Nevertheless, we believe that the general impression provided by the table is correct.

(*) For these codes, some PIs of this CoE have extensive experience with them and in most cases have contributed to the software.

(**) The key developers (they may be among the PIs) collaborate regarding a code-independent data representation.

Code-Type Legend
DFT Density-functional theory
FF Force field (it may include semiempirical methods like PM6, AM1, MNDO, etc.)
QMC Quantum Monte Carlo
TB Tight binding (it may include DFTB)
WFM Wave-function method
Description Legend
Potential (for DFT / WFM / QMC) AE: All Electron / PSP: pseudopotential (inlcuding also ECP, effective core potential)
Basis set (for DFT / WFM / QMC) PW / GTO / STO / NAO / LAPW / MTO / ASW / RS / LAO / WLT
License Legend
G GPL or LGPL (includes also GPL compatible licenses, such as Educational Community License or Apache 2)
F Free (other licenses)
C Commercial
(O) Open source
I Individual-basis license (via contacting the authors)
[1] Free for academic use in Austria
[2] Free for academic use in UK
[3] Free demo serial version (max 20 atoms/cell)
[4] Commercial for non-academic use
[5] Version 8.2 will have license G
Abbreviations Legend
AE All Electron
ASW Augmented spherical wave
DFTB Density-functional TB
GTO Gaussian-type atomic orbitals
LAO London atomic orbitals
LAPW Linearized augmented planewaves
LMTO/MTO (Linear) muffin-tin orbitals
NAO Numerical atomic orbitals
PAW Projector-augmented wave
PSP Pseudopotentials
PW Planewaves
RS Real space
STO Slater-type orbitals
TB Tight binding
WLT Wavelets