Major codes
Code Search name(§) Type Description License Code Family Citations(§) (2015-19)
Gaussian (*,***)
Frisch
WFM, DFT AE, PP, GTO C Atom-centered basis sets 20000
VASP (*,**,***) Kresse DFT, WFM PP, PW, PAW C(O) [1] Plane-wave basis sets 18700
LAMMPS (*)
Plimpton
FF   G   12200
Gromacs (*)
Lindahl
FF   G   11400
Quantum ESPRESSO (*,**,***)
Giannozzi
DFT, WFM PP, PW G(O) Plane-wave basis sets 8460
Amber (*)
Kollman
FF   C(O)   8240
ASE/ASAP (*,**)
Jacobsen
FF   G(O)   7070
GROMOS
Van Gunsteren
FF   C(O)   6720
Discovery Studio
Accelrys
FF, DFT See CHARMM for FF and DMol3 for DFT C   6090
WIEN2k (*,**,***)
Blaha
DFT, WFM AE, LAPW C Linearized augmented plane waves 5790
CASTEP (*,**,***)
Payne
DFT, WFM PP, PW, PAW C [2] Plane-wave basis sets 5320
NAMD (*)
Schulten
FF   F(O)   5220
GAMESS (*)
Gordon
WFM, DFT AE, PSP, GTO F Atom-centered basis sets 4590
MOE
Chemical Computing Group
FF, WFM See Gaussian, ADF, MOPAC, GAMESS for WFM C   4480
ORCA (*,**)
Neese
WFM, DFT AE, PP, GTO F Atom-centered basis sets 4300
Molpro
Werner
DFT, WFM AE, PP, GTO C Atom-centered basis sets 4210
SIESTA (*,**,***)
Soler
DFT PP, NAO G Atom-centered basis sets 4120
CHARMM
Karplus
FF   C(O)   3950
TURBOMOLE (*,**,***)
Ahlrichs
WFM, DFT AE, PP, GTO C Atom-centered basis sets 3100
ADF (***)
Baerends
DFT, WFM AE, STO C Atom-centered basis sets 2790
BOSS
Jorgensen
FF   C(O)   2700
DMol3 (*,**,***)
Delley
DFT AE, PP, NAO C Atom-centered basis sets 2627
Q-Chem
Shao
WFM, DFT AE, PP, GTO C Atom-centered basis sets 2450
CRYSTAL (*,***)
Dovesi
DFT, WFM AE, PP, GTO C [2,3] Atom-centered basis sets 2355
MacroModel
Schrödinger
FF   C   2230
CP2K (**,***)
Hutter
DFT, WFM AE, PP, GTO, PW G

Plane-wave basis sets

Atom-centered basis sets

220
Dalton
Ågren
WFM GTO, PP F Atom-centered basis sets 2180
TINKER (*)
Ponder
FF   G   2080
ABINIT (*,**,***)
Gonze
DFT, WFM PP, PW, WLT G Plane-wave basis sets 1780
GULP
Gale
FF   F [4]   1700
NWChem (*,***)
Valiev
DFT, WFM, FF AE, PP, GTO, PW, PAW F(O)

Plane-wave basis sets

Atom-centered basis sets

1700
MOPAC (***)
Stewart
FF, WFM PP, STO F(O)[4] Atom-centered basis sets 1630
FEFF (**)
Rehr
Spectroscopy   C   1550
YASARA
Krieger
FF   C   1530
Atomistix ToolKit (ATK) (*,**,***)
QuantumWise
DFT, TB, FF See VASP, ABINIT, FHI-aims, Quantum ESPRESSO C   1450
ACES III
Bartlett
DFT, WFM GTO, PP G Atom-centered basis sets 1350
Jaguar
Schrödinger
DFT, HF AE, PP, GTO, STO C Atom-centered basis sets 1300
MOLCAS
Lindh
WFM, DFT AE, PP, GTO C [5] Atom-centered basis sets 1270
DL_POLY
Smith
FF   F(O) [4]   1060
octopus (*,**,***)
Rubio
DFT PP, RS G Real-space grids 1020
WHAT IF
Vriend
FF   C   911
ESPResSo and ESPResso++ (**)
Holm
FF   G(O)   875
GPAW (**,***)
Mortensen
DFT PP, PW, PAW, RS, NAO G

Plane-wave basis sets

Atom-centered basis sets

Real-space grids

803
FHI-aims (*,**,***)
Blum
DFT, WFM AE, NAO C(O) Atom-centered basis sets 777
FoldX
Serrano
FF   F [4]   775
CASINO (**)
Needs and López Ríos
QMC AE, PP, PW, GTO, STO, NAO F [4] Quantum Monte Carlo 750
CFOUR
Stanton
WFM AE, PP, GTO F Atom-centered basis sets 745
DIRAC
Saue
DFT, WFM AE, LAO F(O)   632
CPMD (*,**,***)
Hutter
DFT PW, PP F Plane-wave basis sets 603
TB-LMTO-ASA (Stuttgart) (*)
Andersen
DFT, TB AE, LMTO, MTO F   569
OpenMX (***)
Ozaki
DFT PP, NAO G Atom-centered basis sets 558
Psi4
Sherrill
WFM, DFT AE, GTO F(O) Atom-centered basis sets 554
FPLO (**,***)
Koepernik
DFT AE, NAO C Atom-centered basis sets 538
HOOMD-blue
Anderson
FF   G   445
Yambo (***)
Marini
DFT PP, PW G Plane-wave basis sets 350
BerkeleyGW (*,**,***)
Louie
WFM AE, PP, PW, NAO, RS F(O)

Atom-centered basis sets

Real-space grids

318
ONETEP (**,***)
Skylaris
DFT PP, PW C Plane-wave basis sets 308
TeraChem
Martinez
DFT, WFM AE, PP, GTO C Atom-centered basis sets 294
exciting (*,**,***)
Draxl
DFT AE, LAPW G Linearized augmented plane waves 253
ACEMD
Fabritiis
FF   C   244
COLUMBUS
Lischka
WFM AE, GTO F Atom-centered basis sets 218
PARSEC (***)
Saad
DFT PP, RS G Real-space grids 197
FLEUR (**,***)
Blügel
DFT, WFM AE, LAPW F(O) Linearized augmented plane waves 193
MCCCS Towhee
Martin
FF   G   168
BigDFT (***)
Genovese
DFT, WFM PP, WLT G Plane-wave basis sets 161
WEST
Govoni
DFT, WFM PP, PW G(O) Plane-wave basis sets 152
RMCprofile
Tucker
FF   F   151
COSMOS-software
Sternberg
FF   C   150
PWPAW / ATOMPAW (***)
Holzwarth
DFT AE, PP, PW, PAW F(O) Plane-wave basis sets 146
Elk (**,***)
Dewhurst
DFT, WFM AE, LAPW G Linearized augmented plane waves 140
Qbox (***)
Gygi
DFT PW, PP G(O)   137
ORAC
Marchi
FF   G   122
Smeagol (***)
Lambert
DFT PP, NAO F Atom-centered basis sets 122
jDFTx / DFT++ (***)
Sundararaman
DFT, WFM AE, PP, PW G  Plane-wave basis sets 112
Q
Åqvist
FF   F(O)[4]   92
CONQUEST O(N) (*,**,***)
Bowler and Miyazaki
DFT, TB AE, PP, NAO, PW I Atom-centered basis sets 90
MADNESS
Harrison
DFT, WFM AE, WLT G   86
MOIL
Elber
FF   G   79
NRLMOL
Pederson
DFT AE, PP, GTO F Atom-centered basis sets 71
LibAtoms / QUIP / GAP
Csanyi
FF, TB   G   60
gSAFT
PSe
FF   C   59
DFTB+ (**)
Aradi
TB   F [4]   56
BAGEL
Shiozaki
DFT, WFM PP, GTO G Atom-centered basis sets 52
ERKALE
Lehtola
DFT, WFM AE, GTO G Atom-centered basis sets 46
MPQC
Janssen
WFM, DFT AE, GTO G Atom-centered basis sets 29
S / PHI / nX (*,**,***)
Boeck
DFT PP, PW A Plane-wave basis sets 27
RedMD
Trylska
FF   G   20
PLATO (***)
Horsfield
TB, DFT AE, PP, NAO I Atom-centered basis sets 19
TREMOLO-X
Griebel
FF   I   8
GPIUTMD
Ziaei-Rad
FF   I   3
ASW program package (***)
Kübler
DFT AE, ASW A Linearized augmented plane waves 1

(§) Citations are obtained from Google Scholar, by searching the code name AND the "Search name", in the period 2015-2019. "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 October 24, 2019. 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