Major codes
Code Search name(§) Type Description License Code Family Citations(§) (2013-17)
Gaussian (*,***)
Frisch
WFM, DFT AE, PP, GTO C Atom-centered basis sets 19100
VASP (*,**,***) Kresse DFT, WFM PP, PW, PAW C(O) [1] Plane-wave basis sets 17900
Gromacs (*)
Lindahl
FF   G   11200
LAMMPS (*)
Plimpton
FF   G   10300
Amber (*)
Kollman
FF   C(O)   9440
NAMD (*)
Schulten
FF   F(O)   7110
GROMOS
Van Gunsteren
FF   C(O)   7080
Quantum ESPRESSO (*,**,***)
Giannozzi
DFT, WFM PP, PW G(O) Plane-wave basis sets 6960
ASE/ASAP (*,**)
Jacobsen
FF   G(O)   6650
CHARMM
Karplus
FF   C(O)   6250
Discovery Studio
Accelrys
FF, DFT See CHARMM for FF and DMol3 for DFT C   6240
GAMESS (*)
Gordon
WFM, DFT AE, PSP, GTO F Atom-centered basis sets 5780
WIEN2k (*,**,***)
Blaha
DFT, WFM AE, LAPW C Linearized augmented plane waves 5570
CASTEP (*,**,***)
Payne
DFT, WFM PP, PW, PAW C [2] Plane-wave basis sets 5330
Molpro
Werner
DFT, WFM AE, PP, GTO C Atom-centered basis sets 4440
MOE
Chemical Computing Group
FF, WFM See Gaussian, ADF, MOPAC, GAMESS for WFM C   4300
SIESTA (*,**,***)
Soler
DFT PP, NAO G Atom-centered basis sets 4240
TURBOMOLE (*,**,***)
Ahlrichs
WFM, DFT AE, PP, GTO C Atom-centered basis sets 3890
ORCA (*,**)
Neese
WFM, DFT AE, PP, GTO F Atom-centered basis sets 3570
ADF (***)
Baerends
DFT, WFM AE, STO C Atom-centered basis sets 3150
BOSS
Jorgensen
FF   C(O)   2680
CRYSTAL (*,***)
Dovesi
DFT, WFM AE, PP, GTO C [2,3] Atom-centered basis sets 2554
TINKER (*)
Ponder
FF   G   2420
Q-Chem
Shao
WFM, DFT AE, PP, GTO C Atom-centered basis sets 2310
MacroModel
Schrödinger
FF   C   2260
GULP
Gale
FF   F [4]   2080
Dalton
Ågren
WFM GTO, PP F Atom-centered basis sets 2070
FEFF (**)
Rehr
Spectroscopy   C   1990
ABINIT (*,**,***)
Gonze
DFT, WFM PP, PW, WLT G Plane-wave basis sets 1960
MOPAC (***)
Stewart
FF, WFM PP, STO F(O)[4] Atom-centered basis sets 1900
NWChem (*,***)
Valiev
DFT, WFM, FF AE, PP, GTO, PW, PAW F(O)

Plane-wave basis sets

Atom-centered basis sets

1770
DMol3 (*,**,***)
Delley
DFT AE, PP, NAO C Atom-centered basis sets 1710
CP2K (**,***)
Hutter
DFT, WFM AE, PP, GTO, PW G

Plane-wave basis sets

Atom-centered basis sets

1690
YASARA
Krieger
FF   C   1410
MOLCAS
Lindh
WFM, DFT AE, PP, GTO C [5] Atom-centered basis sets 1370
Jaguar
Schrödinger
DFT, HF AE, PP, GTO, STO C Atom-centered basis sets 1340
ACES III
Bartlett
DFT, WFM GTO, PP G Atom-centered basis sets 1290
DL_POLY
Smith
FF   F(O) [4]   1240
WHAT IF
Vriend
FF   C   1170
Atomistix ToolKit (ATK) (*,**,***)
QuantumWise
DFT, TB, FF See VASP, ABINIT, FHI-aims, Quantum ESPRESSO C   1160
octopus (*,**,***)
Rubio
DFT PP, RS G Real-space grids 961
ESPResSo and ESPResso++ (**)
Holm
FF   G(O)   877
CPMD (*,**,***)
Hutter
DFT PW, PP F Plane-wave basis sets 822
CFOUR
Stanton
WFM AE, PP, GTO F Atom-centered basis sets 792
GPAW (**,***)
Mortensen
DFT PP, PW, PAW, RS, NAO G

Plane-wave basis sets

Atom-centered basis sets

Real-space grids

790
TB-LMTO-ASA (Stuttgart) (*)
Andersen
DFT, TB AE, LMTO, MTO F   777
FoldX
Serrano
FF   F [4]   753
DIRAC
Saue
DFT, WFM AE, LAO F(O)   653
CASINO (**)
Needs and López Ríos
QMC AE, PP, PW, GTO, STO, NAO F [4] Quantum Monte Carlo 637
FHI-aims (*,**,***)
Blum
DFT, WFM AE, NAO C(O) Atom-centered basis sets 622
FPLO (**,***)
Koepernik
DFT AE, NAO C Atom-centered basis sets 547
OpenMX (***)
Ozaki
DFT PP, NAO G Atom-centered basis sets 493
Psi4
Sherrill
WFM, DFT AE, GTO F(O) Atom-centered basis sets 464
COLUMBUS
Lischka
WFM AE, GTO F Atom-centered basis sets 400
HOOMD-blue
Anderson
FF   G   397
Smeagol (***)
Lambert
DFT PP, NAO F Atom-centered basis sets 337
ONETEP (**,***)
Skylaris
DFT PP, PW C Plane-wave basis sets 320
Yambo (***)
Marini
DFT PP, PW G Plane-wave basis sets 298
TeraChem
Martinez
DFT, WFM AE, PP, GTO C Atom-centered basis sets 283
exciting (*,**,***)
Draxl
DFT AE, LAPW G Linearized augmented plane waves 268
BerkeleyGW (*,**,***)
Louie
WFM AE, PP, PW, NAO, RS F(O)

Atom-centered basis sets

Real-space grids

261
ACEMD
Fabritiis
FF   C   233
FLEUR (**,***)
Blügel
DFT, WFM AE, LAPW F(O) Linearized augmented plane waves 223
MADNESS
Harrison
DFT, WFM AE, WLT G   220
COSMOS-software
Sternberg
FF   C   191
PARSEC (***)
Saad
DFT PP, RS G Real-space grids 183
MCCCS Towhee
Martin
FF   G   182
BigDFT (***)
Genovese
DFT, WFM PP, WLT G Plane-wave basis sets 179
RMCprofile
Tucker
FF   F   135
PWPAW / ATOMPAW (***)
Holzwarth
DFT AE, PP, PW, PAW F(O) Plane-wave basis sets 134
CONQUEST O(N) (*,**,***)
Bowler and Miyazaki
DFT, TB AE, PP, NAO, PW I Atom-centered basis sets 123
MOIL
Elber
FF   G   120
Elk (**,***)
Dewhurst
DFT, WFM AE, LAPW G Linearized augmented plane waves 115
Qbox (***)
Gygi
DFT PW, PP G(O)   114
ORCA
Marchi
FF   G   95
NRLMOL
Pederson
DFT AE, PP, GTO F Atom-centered basis sets 82
WEST
Govoni
DFT, WFM PP, PW G(O) Plane-wave basis sets 82
jDFTx / DFT++ (***)
Sundararaman
DFT, WFM AE, PP, PW G  Plane-wave basis sets 78
Q
Åqvist
FF   F(O)[4]   76
gSAFT
PSe
FF   C   55
ERKALE
Lehtola
DFT, WFM AE, GTO G Atom-centered basis sets 53
DFTB+ (**)
Aradi
TB   F [4]   48
MPQC
Janssen
WFM, DFT AE, GTO G Atom-centered basis sets 44
LibAtoms / QUIP / GAP
Csanyi
FF, TB   G   34
BAGEL
Shiozaki
DFT, WFM PP, GTO G Atom-centered basis sets 32
S / PHI / nX (*,**,***)
Boeck
DFT PP, PW A Plane-wave basis sets 27
RedMD
Trylska
FF   G   21
PLATO (***)
Horsfield
TB, DFT AE, PP, NAO I Atom-centered basis sets 14
TREMOLO-X
Griebel
FF   I   9
GPIUTMD
Ziaei-Rad
FF   I   4
ASW program package (***)
Kübler
DFT AE, ASW A Linearized augmented plane waves 4

(§) Citations are obtained from Google Scholar, by searching the code name AND the "Search name", in the period 2013-2017. "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 February 1st 2018. 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 9-10 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.

(***) Codes with optional PBC.

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 orbitals
LAO London atomic orbitals
LAPW Linearized augmented planewaves
LMTO/MTO (Linear) muffin-tin orbitals
NAO Numeric atomic-centered orbitals
PAW Projector-augmented wave
PBC periodic boundary condition
PP Pseudopotentials
PW Planewaves
RS Real space
STO Slater-type orbitals
TB Tight binding
WLT Wavelets