Code  Search name^{(§)}  Type  Description  License  Citations^{(§)} (201115) 
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 DMol^{3} 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 
DMol^{3} (*,**) 
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 
QChem 
Shao

WFM, DFT  AE, PSP, GTO  C  1740 
YASARA 
Krieger

FF  C  1040  
CPMD (*,**) 
Hutter

DFT  PW, PSP  F  938 
TBLMTOASA (Stuttgart) (*) 
Andersen

DFT, TB  AE, LMTO, MTO  F  840 
Atomistix ToolKit (ATK) (*,**) 
QuantumWise

DFT, TB, FF  See VASP, ABINIT, FHIaims, 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 
FHIaims (*,**) 
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 
HOOMDblue 
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 
COSMOSsoftware 
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 
ZiaeiRad

FF  I  7  
ASW program package 
Kübler

DFT  AE, ASW  A  6 
WEST 
Govoni

DFT, WFM  PSP, PW  G(O)  5 
TREMOLOX 
Griebel

FF  I  4 
^{(§)} Citations are obtained from Google Scholar, by searching the code name AND the "Search name", in the period 20112015. "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 78 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 codeindependent data representation.
DFT  Densityfunctional 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  Wavefunction method 
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 
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  Individualbasis 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 nonacademic use 
[5]  Version 8.2 will have license G 
AE  All Electron 
ASW  Augmented spherical wave 
DFTB  Densityfunctional TB 
GTO  Gaussiantype atomic orbitals 
LAO  London atomic orbitals 
LAPW  Linearized augmented planewaves 
LMTO/MTO  (Linear) muffintin orbitals 
NAO  Numerical atomic orbitals 
PAW  Projectoraugmented wave 
PSP  Pseudopotentials 
PW  Planewaves 
RS  Real space 
STO  Slatertype orbitals 
TB  Tight binding 
WLT  Wavelets 