Codes

Major codes in electronic-structure theory, quantum chemistry, and molecular-dynamics


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	2200
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

Codes

Major codes in electronic-structure theory, quantum chemistry, and molecular-dynamics

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