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

...

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)

SxxxXAx xBxxxxx PW86xPW91xxxxPBE96 x

MethodFunctional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
MP2	freq	freq^RI	grad^RI	xgradx	gradx	num grad^RI
MP3	freq	energy	num grad
MP4+	num grad	energy	num gradx
CISBR	freq		num grad	energy	energy	xgrad
CI	grad		num grad	grad	energy	num grad^RI
CC2		xfreq^RI
CCSD	num freq	energy^RI	grad	energy	energy	num grad^RI	x	x	x	x	mPW
CCSD+T(CCSD)					xenergy			G96
CCSD(T)		energy^RIx	num grad	xenergyx	energyx	num grad^RI
PBEQCISD	xnum freqx		xgradx			xnum grad^RI
QCISD(T)	num grad			grad			xnum grad^RI
CASSCFO	freqx		grad	energy	xgradx	num grad

Methods of solvents or environment treatment

TPSSx x RevTPSSBRx PBEh LHF

Method	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	ADF
PCM	x			x
Onsager model	x							PKZB	x
EFP					x
COSMO		x	x		x	x	x
OEP		x

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

CS2

Method	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem
RHF	freq	num freq	grad	grad	num grad	grad	CS1	x
UHF	freq	num freq	grad	gradx	num grad	grad
ROHF	freq

...

num freq

Correlation Functionals

Could be used with exchange functionals form table above

grad	grad	num grad	grad
DFT	freq	num freq^RI	grad^RI	grad	num grad	grad^RI		freq

Post-HF methods (in solvents)

xxxx xxx xx

Method	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
MP2	freq	num freq^RI		grad	energy
MP3	freq	energy
MP4+		energy
Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
VWN	x	x	x	x	x	x
VWN5	x	x	x	x	x	x
LYP	x	x	x	x	x	x
PL	x								P86	x
CIS	xfreq				PW91	x		x	x	x	x
PW92CI
PZ81CC2		num freq^RI
OPCCSD	num freq	energy^RI		xenergyx	energy
B88CCSD+T(CCSD)					xenergy				B95
CCSD(T)		xenergy^RI				energy		PBE	x	x	x	x	x	x
QCISD	num freq	TPSS	x	x		x	x				RevTPSS				x
QCISD(T)		KCIS	x
BRCCASSCF	xfreq			energy
PKZB	x

Exchange-Correlation Functionals

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals from table below

VSXC HCTH/* tHCTH x BW SOGGA SOGGA11M11L N12xTHGFLTHGFCOxx

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
S	x	x	x	x	x		x	x	x
Xa	x					x		x
B	x	x	x	x	x	x	x	x
BR				x
M06L PW86			x		x			x
M08PW91	x		x	x	x	x		x
B97DmPW	x					x		x
G96	x		x	x	x	x
PBE	x	x	x	x	x	x	x	x
PBE96					x		x	x
O	x			x	x	x		x
TPSS	x					x		x
MN12LRevTPSS	x			x				x
BRx	x
PKZB	x
PBEh	x
LHF		x	x		x
TH1OEP		x
TH2CS1			x
TH3CS2			x
TH4HTBS								x
BEE

Hybrid Functionals

x

Correlation Functionals

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

B98B971B972PBE1PBEPBE0 x xTPSS0xx

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
B3LYPVWN	x	x	x	x	x	x	x	x
B3P86VWN5	x	x	x	x	x	x		x
B3PW91LYP	x	x	x	x	x	x	x	x
B1LYPPL	x					x
B1B95P86	x	x			x	x			x
B97PW91	x		x	x	x	x		x
PW92			x					xx
PZ81					x
OP				x	x		x
B88			x			x
B95	x		x		x			x
PBE	x	x	x	x	x	x	x	x
TPSS		HSEH1PBE (HSE06)	x	x		x	x	x		x
PBEh1PBERevTPSS	x			x				x
O3LYPKCIS	x								TPSSh	x	x
BRC	x
PKZB	x			BMK

Exchange-Correlation Functionals

M05x xxx M052XM06M06LxxM08xX3LYPxxxxBHandHLYPxxxxN12SXxx

Functional	Gaussian	Molpro	GAMESS	NWChem	ORCA	Terachem
VSXC	x		x	x
HCTH/*	x	x	x	x
tHCTH	x		x	x	x
M06HFM06L	x	xx		x
M062XM08		x		x
B97D	xx
BW			x			BHandH
SOGGA		x	x	x
SOGGA11	x	x	x	x
APFDM11L	x		x
HISSbPBEMN12L	x
M11N12	x						SOGGA11X
THGFL		x	x
THGFCO		x
MN12SX TH1		x

...

APFDxxxxwB97xD

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	Terachem
TH2
			x				B97D	x
TH3				x		B97D3
TH4				x
DFT-D2, DFT-D3 correcion	x	x		x	x

Long range corrected functionals

...

Hybrid Functionals

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

xx xxLC-wPBEhx x

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
LC-wPBEB3LYP	x	x		x	x	x	x	x
CAM-B3LYPB3P86	x			xx		x
wB97XDB3PW91	x			x		x
wB97XB1LYP	x			x		x		x
wB97B1B95	x					x
LC-BLYPB97			x	x	x	x	x
LC-PBE0B98	x			x	x
B971LC-PBE	x
B972BNL	x
PBE1PBE	x
HSE03PBE0	x	x		x	x	x	x	x
HSEH1PBE (HSE06)	x

Methods of solvents or environment treatment

PCMxOnsager model COSMO

Method	Gaussian	Turbomole	GAMESS	ORCA	ADF

PBEh1PBE
	x
O3LYP	x			x
EFP TPSSh	x	x	x	x	x
TPSS0				x x
BMK	xx		x

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

ROHFfreqnum freq^RIgradDFT

Method	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF

M05	x		x	x	x
M052X	x
RHF	freq	num freq^RI	grad	grad	num grad	grad			UHF	freq	num freq^RI	grad	grad	num grad	x	x
M06	x		x	x	xgrad			x
M06L			gradxnum grad	x	gradx			xfreq
M06HF	num freq^RIx		gradxnum grad	x	gradx		freq

Basis sets

GTOSTO

Basis set type	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	ADF
x
M062X	x		x	x	x		x
M08
	x	x	x
X3LYP	x			xx		x	x
BHandH	x				x		x
BHandHLYPPW	x				x	x	x
APFD	x

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

H-Cl (*,**) H-Kr (*,**,+,++)

Basis set	Gaussian	Molpro	GAMESS	NWChem	ORCA	Terachem

HISSbPBE	x
M11	x	x	x
3-21G	H-Xe (+)
SOGGA11X	x		6-21G	x	x
N12SX	x				4-31G	H-Ne (,*)
MN12SX	x		6-31G	H-Kr (,*,+,++)			6-311G

Functionals which include dispersion

LanL2DZ Li-La, Hf-Bi(H-Ar, Sc-Kr), H-Ar, Ca-Kr

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
APFD	x
B97D	D95	H-Cl (without Na and Mg;,*,+,++)		x	x		x		x
B97D3	x				D95V	H-Ne (,*,+,++)		x
wB97xD	x								H
DFT-D2,	DFT-D3 correcion	x	x		x	x		x	x
SSB-D								(aug-)cc-pVDZ	x
S12g								x

Long range corrected functionals

(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-Kr H-Kr

Functional	Gaussian	GAMESS	NWChem	ORCA	Terachem	ADF
LC-wPBE	x
(aug-)cc-pVTZ	(H-Ar, Sc-Kr), H-Ar, Ca-Kr
(aug-)cc-pQTZ		x	x				(aug-)cc-pV5Z
CAM-B3LYP	x	x	x	x	x		(aug-)cc-pV5Z	x
wB97XD	x	x		x			SV and SVP
wB97X	x		x		x	x		TZV and TZVP
wB97	x	x		x	x
LC-BLYP	x	QZVP	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.

H-La, Hf-RnDef2SV/SVP-La, HfDef2-TZVP/TZVPP-La, HfDef2-QZVP/QZVPP-La, Hf

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

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Key

Quantum Chemistry packages comparison

Software packages availability

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

Hybrid Functionals

Long range corrected functionals

Hybrid Functionals

Methods of solvents or environment treatment

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

Basis sets

Functionals which include dispersion

Long range corrected functionals

Basis sets

Space shortcuts

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Versions Compared

Old Version 13

New Version Current

Key

Quantum Chemistry packages comparison

Software packages availability

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

Hybrid Functionals

Long range corrected functionals

Hybrid Functionals

Methods of solvents or environment treatment

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

Basis sets

Functionals which include dispersion

Long range corrected functionals

Basis sets