Quantum Chemistry packages comparison

Software packages availability

...

HPC Centre	Gaussian	Turbomole	GAMESS	NWChem	ORCA	Terachem	ADF	CFOUR	CP2K	CPMD	Crystal09	Dalton	DFT-D3	Molcas	Molpro	MOPAC	Quantum Espresso	Siesta
ACK CYFRONET AGH	09.D1	6.6	20122013.R2R1	6.3		1.5	2013.01	1.0	2.5.41	3.1317.21		2013.1	3.0.2		2012.1.013		5.0.23	3.2
ICM UW	09.D1		2012.R2	?				1.0								?
PSNC	09.D1		2009.R3	6.0				1.0		3.13.2							5.0.3
CI TASK	09.D1		2012.R2	6.1.1				1.0				2.0					5.0.3
WCSS	09.D1	6.6	2013.R1	6.35	3.0.1?		2013.01	1.0	2.5.1	3.13.2	2.0.1	2013		7.8	2012.1.5	7.1		3.0-rc2

...

CD

Symbol	Meaning
energy	electronic energy calculations only
grad	analytic algorithm of computing gradients
num grad	numerical differentiation for computing gradients
freq	analytic algorithm of computing vibrational frequencies
num freq	numerical differentiation for computing vibrational frequencies
RI	Resolution of Identity/Density Fitting algorithm available	Choleski Decomposition algorithm available

Self-consistent ab initio and DFT methods (in vacuum)

Method	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
RHF	freq	freq^RI	grad	freq	freq	freq	grad
UHF	freq	freq^RI	grad	grad	freq	freq	grad
ROHF	freq	freq^RI	grad	freq	grad	freq	grad
DFT	freq^RI	freq^RI	grad^RI	grad	freq	freq^RI	grad	freq

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals form table below

Post-HF methods (in vacuum)

Sxx XAx Bxx xPBE OTPSSRevTPSS BRx

Method	Gaussian	Turbomole	Functional	Gaussian	Turbomole	Molpro	NWChem	ORCA	Terachem
MP2	freq	freq^RI	grad^RI	grad	grad	num grad^RI
MP3	freq	energy	num grad
MP4+	num grad	energy	num grad
PW91CIS	xfreq		num grad	energy	energy	grad
mPWCI	xgrad		num grad	grad	energy	num grad^RI		G96
CC2		freq^RI						x	x
CCSD	num freq	energy^RI	grad	energy	energyx	num grad^RI
CCSD+T(CCSD)					energy	x
CCSD(T)		energy^RI	num grad	energy	xenergy	num grad^RI
QCISD	num freq			grad	x		num grad^RI
QCISD(T)	num grad	PKZB	x		grad		num grad^RI
PBEhCASSCF	xfreq		grad	energy	grad	num grad

Correlation Functionals

Could be used with exchange functionals form table above

Methods of solvents or environment treatment

xx PL

MethodFunctional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
VWNPCM	xx			x					VWN5
Onsager model	x							LYP	x
EFP					x
COSMO		P86	xx	x		x	x
PW91	x
x

Self-consistent ab initio and DFT methods (in solvents)

PBExx

Method	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
RHF	freq	num freq	grad	grad	num grad	grad	B95	x
UHF	freq	num freq	grad	grad	num grad	grad			TPSS	x	x
ROHF	freq	num freq	grad	grad	num grad	grad
DFTRevTPSS	freq	x				num freq^RI	grad^RI	grad	num grad	grad^RI		freq

Post-HF methods (in solvents)

KCISx

Method	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
MP2	BRC	freqx	num freq^RI		grad	energy
MP3PKZB	freq	xenergy

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemVSXCHCTH/*xtHCTHx x

MP4+		energy
CIS	ADF	freq	x
CI
CC2		num freq^RI
M06LCCSD	xnum freq	energy^RI		energy	energy		B97D
CCSD+T(CCSD)					energy		SOGGA11	x
CCSD(T)		energy^RI				energy
M11LQCISD	xnum freq						MN12L
QCISD(T)	x
N12CASSCF	xfreq			energy

Available DFT functionals

...

Exchange Functionals

Functionals which include of Hartree-Fock exchange with DFT exchange-correlationCould be used with correlation functionals from table below

B3PW91 B1LYP M06M06HFM062XX3LYPBHandHxx

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
B3LYPS	x	x	x	x	x	x	x	x
B3P86Xa	x					x		x
B	x	x	x	x	x	x	x	x
BR				x
PW86			B1B95	x		x						x
PW91B98	x		x	x	x	x		x
B971mPW	x					x		x
B972G96	x		x	x	x	x
PBE1PBEPBE	x	x	x	x	x	x			HSEH1PBE (HSE06)	x	x
PBE96					x		x	x
OPBEh1PBE	x			x	x	x		x
OLYPTPSS	x					x		x
TPSShRevTPSS	x			x				x
BMKBRx	x
M05PKZB	x
M052XPBEh	x
LHF		x	x		x
OEP			x
CS1			x
CS2				x
HTBS								x
BEE					BHandHLYP				x

Correlation Functionals

Could be used with exchange functionals from table above

APFDx HISSbPBE M11 SOGGA11X

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
VWN	x	x	x	x	x	x	x	x
VWN5	x	x	x	x	x	x		x
LYP	x	x	x	x	x	x	x	x
PL	N12SX	x
P86MN12SX	x	x		x	x			x
PW91

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADFAPFDB97DB97D3 DFT-D2, DFT-D3 correcion

x	x	x	x	x		x
PW92		x					x
PZ81				x
OP			x	x		x
B88		x		wB97xD	x
B95	x			x		x		x
PBE

Long range corrected functionals

wB97XD

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
x	x	x	x	x	x	x	x
TPSS	x	x		x	x	x		x
RevTPSS
LC-wPBE	x
CAM-B3LYP	x			x				x
KCIS	x
wB97XBRC	x
wB97PKZB	x
LC-BLYP	x

Methods of solvents or environment treatment

Exchange-Correlation Functionals

Onsager modelEFPCOSMOxx

Functional	Method	Turbomole	Molpro	GAMESS
PCMVSXC	x			x
HCTH/*	x	x	x	x
tHCTH	x
M06L	x	x
M08			x x
B97D	x

Self-consistent ab initio and DFT methods (in solvents)

gradUHFfreqnum freq^RIgradgradnum gradROHFfreqnum freq^RIgradgradnum gradDFTnum freq^RIgradnum grad

Method	Gaussian	Turbomole	Molpro	GAMESS	NWChem

BW			x
SOGGA
RHF	freq	num freq^RI	grad	grad	num grad	x	x	x
SOGGA11	gradx		x	x	x
M11L	gradx			xfreq
MN12L	gradx		freq

Basis sets

x PWx

Basis set type	Gaussian	Turbomole	Molpro	GAMESS	NWChem	Terachem

N12	x
THGFL
GTO	x	x	x	x	x	x	STO
THGFCO			x
TH1			x

In table below basis sets native for software package are listed. More could be obtained from EMSL Basis Set Exchange.

H-Xe (+)

Basis set	Molpro	GAMESS

TH2	x
TH3
3-21G		x	6-21G	H-Cl (,*)
TH4	x

Hybrid Functionals

Functionals which include of Hartree-Fock exchange with DFT exchange-correlation

H-Kr (*,**,+,++)H-Ne (*,**,+,++) H, Li-La, Hf-Bi(H-Ar, Sc-Kr), H-Ar, Ca-Kr(H-Ar, Sc-Kr), H-Ar, Ca-Kr(H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr (H, B-O),H, B-Ne H-KrH-La, Hf-Rn

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
B3LYP	x	x		x	x	x	x	x
B3P86	x			x
4-31G	H-Ne (,*)
6-31G	H-Kr (,*,+,++)								6-311G
B3PW91	x			x
B1LYP	x					x		x
B1B95	x	D95	H-Cl (without Na and Mg;,*,+,++)							x		D95V
B97			x	x	x	x	x
B98	x			LanL2DZ	x	x
B971	x									(aug-)cc-pVDZ
B972	x
PBE1PBE	x			(aug-)cc-pVTZ	(H-Ar, Sc-Kr), H-Ar, Ca-Kr
PBE0	x	x			(aug-)cc-pQTZ		x	x	x	x	x
HSEH1PBE (HSE06)	x								(aug-)cc-pV5Z
PBEh1PBE	x								(aug-)cc-pV5Z
O3LYP	x					x			SV and SVP	H-Kr
TPSSh	x	x			x		x			TZV and TZVP	x
TPSS0						x
BMK	x				x
M05	x		x	QZVP	x	x
M052X	x			x	x
Def2-SV/SVP	H-La, Hf-Rn
Def2-TZVP/TZVPP	H-La, Hf-Rn

M06	x		x	x	x			x
M06L			x	x	x			x
M06HF	x		x	x	x			x
M062X	x		x	x	x			x
M08			x	x	x
X3LYP	x			x		x		x
BHandH	x				x			x
BHandHLYP	x				x	x		x
APFD	x
HISSbPBE	x
M11	x		x	x
SOGGA11X	x			x	x
N12SX	x
MN12SX	x

Functionals which include dispersion

Functional	Gaussian	Turbomole	GAMESS	NWChem	ORCA	Terachem	ADF
APFD	x
B97D	x	x	x		x
B97D3	x				x
wB97xD	x
DFT-D2, DFT-D3 correcion	x	x	x	x		x	x
SSB-D							x
S12g							x

Long range corrected functionals

Functional	Gaussian	GAMESS	NWChem	ORCA	Terachem	ADF
LC-wPBE	x	x	x
CAM-B3LYP	x	x	x	x	x	x
wB97XD	x	x		x
wB97X	x	x		x	x
wB97	x	x		x	x
LC-BLYP	x	x	x	x
LC-PBE0	x		x
LC-PBE			x
BNL			x
LC-wPBEh			x
HSE03	x		x
HSE06	x		x

Basis sets

Types of basis sets

Basis set type	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
GTO	x	x	x	x	x	x	x
STO								x
PW					x

In table below basis sets native for software package are listed. More could be obtained from EMSL Basis Set Exchange.

Basis set	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem
STO-nG	H-Xe		H-Ne	H-Xe	H-I		H-Cd
3-21G	H-Xe (+)	H-Ar	H-Te	H-Xe	H-Xe	H-Xe	H-Cs
6-21G	H-Cl (,*)			H-Ar	H-Zn	H-Cl
4-31G	H-Ne (,*)			H-Ne, P-Cl	H-Cl		H-Ar
6-31G	H-Kr (,*,+,++)	H-Ar (*)		H-Kr	H-Ca		H-Zn
6-311G	H-Kr (,*,+,++)	H-Ar, Ga-Kr (,*)		H-Ne	H-I		H-Kr
D95	H-Cl (without Na and Mg;,*,+,++)			H-Al	H-Cl		H-Cl
D95V	H-Ne (,*,+,++)			H,Li, Be-Ne, Al-Cl, K-Kr		H-Ne
LanL2DZ	H, Li-La, Hf-Bi	K-Au			H, Li-La, Hf-Bi	H, Li-La, Hf-Bi
(aug-)cc-pVDZ	(H-Ar, Sc-Kr), H-Ar, Ca-Kr	H-Hg	H-Kr	H-Li, Be-Ne, Na-Ar, K-Ca	H-Kr	H-Kr	H-Zn
(aug-)cc-pVTZ	(H-Ar, Sc-Kr), H-Ar, Ca-Kr	H-Hg	H-Kr	H-Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn	H-Kr	H-Kr	H-Kr
(aug-)cc-pVQZ	(H-Ar, Sc-Kr), H-Ar, Ca-Kr	H-Hg	H-Kr	H-Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn	H-Kr	H-Kr	H-Kr
(aug-)cc-pV5Z	(H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr	H-Hg	H-Kr	H-Li, Be-Ne, Na-Ar, K-Ca	H-Kr	H-Kr	H-Kr
(aug-)cc-pV6Z	(H, B-O),H, B-Ne			H-Li, Be-Ne, Na-Ar, K-Ca	H-Ar	H-Ar
(aug-)cc-pCVDZ		H-Kr	H-Kr	H-Ar	Li-Ar	H-Ar	H-Zn
(aug-)cc-pCVTZ		H-Kr	H-Kr	H-Ar	Li-Ar	H-Ar	H-Kr
(aug-)cc-pCVQZ		H-Kr	H-Kr	H-Ar	Li-Ar	H-Ar	H-Zn
(aug-)cc-pCV5Z		H-Kr	H-Kr	H-Ne	B-Ar	H-Ne
(aug-)cc-pCV6Z			H-Ar		B-Ar
SV and SVP	H-Kr	H-Kr	H-Kr		H-Kr	H-Ar	H-Ne
TZV and TZVP	H-Kr	H-Kr	H-Kr	H, Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn	H-Kr	H-Ar	H-Ne
QZVP	H-La, Hf-Rn	H-Kr	H-Kr			H-Ar
def2-SV/SVP	H-La, Hf-Rn	H-Rn	H-Rn		H-Rn
def2-TZVP/TZVPP	H-La, Hf-Rn	H-Rn	H-Rn		H-Rn
def2-QZVP/QZVPP	H-La, Hf-Rn	H-Rn	H-Rn		H-Rn
EPR-II, EPR-III	H, B, C, N, O, F					H, B, C, N, O, F
IGLO-II, IGLO-III						H,C,N,O,F, Al, Si, P, S, Cl	H,C,N,O,F, Al, Si, P, S, Cl
def2-SVPD		H-Rn	H-Rn		H-Rn
def2-TZVPD/TZVPPD		H-Rn	H-Rn		H-Rn
def2-QZVPD/QZVPPD		H-Rn	H-Rn		H-Rn	Def2-QZVP/QZVPP	H-La, Hf-Rn

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Key

Quantum Chemistry packages comparison

Software packages availability

Self-consistent ab initio and DFT methods (in vacuum)

Available DFT functionals

Exchange Functionals

Post-HF methods (in vacuum)

Methods of solvents or environment treatment

Self-consistent ab initio and DFT methods (in solvents)

Post-HF methods (in solvents)

Available DFT functionals

Exchange Functionals

Long range corrected functionals

Methods of solvents or environment treatment

Self-consistent ab initio and DFT methods (in solvents)

Basis sets

Hybrid Functionals

Functionals which include dispersion

Long range corrected functionals

Basis sets

Space shortcuts

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Page History

Versions Compared

Old Version 5

New Version Current

Key

Quantum Chemistry packages comparison

Software packages availability

Self-consistent ab initio and DFT methods (in vacuum)

Available DFT functionals

Exchange Functionals

Post-HF methods (in vacuum)

Methods of solvents or environment treatment

Self-consistent ab initio and DFT methods (in solvents)

Post-HF methods (in solvents)

Available DFT functionals

Exchange Functionals

Long range corrected functionals

Methods of solvents or environment treatment

Self-consistent ab initio and DFT methods (in solvents)

Basis sets

Hybrid Functionals

Functionals which include dispersion

Long range corrected functionals

Basis sets