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	grad	freq	freq	freq	grad
UHF	freq	freq	grad	grad	freq	freq	grad
ROHF	freq	freq	grad	freq	grad	freq	grad
DFT	freq^RI	freq^RI	grad^RI	grad	freq	freq^RI	grad	freq

Post-HF methods (in vacuum)

...

Method Gaussian Turbomole Molpro GAMESS NWChem ORCA Terachem ADF
MP2 freq freq^RI grad^RI grad grad num grad^RI
MP3 freq energy num grad
MP4+ num grad energy num grad
CIS freq    num grad energy energy grad
CI grad    num grad grad energy num grad^RI
CC2 freq^RI
CCSD num freq energy^RI grad energy energy num grad^RI
CCSD+T(CCSD)    energy
CCSD(T) energy^RI num grad energy energy num grad^RI
QCISD num freq    grad num grad^RI
QCISD(T) num grad    grad num grad^RI
CASSCF freq    grad energy grad num grad

Methods of solvents or environment treatment

...

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

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals form table below

Post-HF methods (in solvents)

SxxxxxXAxxxBxxxxxxxxPW86xxxxxx xxxxPBExxPBE96xxx

MethodFunctional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem
MP2	freq	num freq^RI		grad	xenergyx	x
MP3	freq	energy
MP4+		energy
CISBR	freq			x
CI					x		x
CC2PW91		xnum freq^RI
CCSDmPW	num freq	xenergy^RI		energy	energy				x	G96
CCSD+T(CCSD)					xenergyx
CCSD(T)		energy^RIx		x x	energy	x x
QCISD	xnum freq					x		x	x	O
QCISD(T)			x			x	x
CASSCFTPSS	freqx			energy					x

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals from table below

PBEh OEP BEE

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
S	x	x	x	x	x	x	x	x
Xa	x
RevTPSS	x			x				x
BRx	x
PKZB	x								x	x
B	x	x	x	x	LHF	x	x	x	x
BR				x
CS1PW86			x		x			x
CS2PW91	x		x	x	x	x		x
HTBSmPW	x					x		x
G96	x			x	x	x	x
PBE	x

Correlation Functionals

Could be used with exchange functionals form table above

xVWN5xxxxLYPxxxxxxxxxxxPZ81xOPxxB88xxxxxPBE

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
x	x	x	x	x	x	x
PBE96					x
VWN		x	x
O	x			x	x	x		x
TPSS	x					x		x
RevTPSS	x			xx	x			x
PLBRx	x
P86PKZB	xx
PW91PBEh	x
PW92 LHF		x	x		x
OEP		x
CS1			x
CS2			x
HTBS						B95			x
BEE							x	x

Correlation Functionals

Could be used with exchange functionals from table above

TPSS RevTPSS

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
KCISPL	x
BRCP86	x	x		x	x			x
PKZBPW91	x			x	x	x	x		x
PW92

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADFVSXCxHCTH/*x xx

x

PZ81

x

OP

x

xx

B88

tHCTH

x

M06LB95

x

M08PBE

x

B97DTPSS

x

BW

x

RevTPSS

x

SOGGA

xx

KCIS

x

SOGGA11

x

M11LBRC

x

MN12LPKZB

x

N12

Exchange-Correlation Functionals

THGFLTHGFCO

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA
VSXC	x	x				x
HCTH/*	x			x	x	x
tHCTH	x
M06L	x		x
TH1M08			x
B97DTH2	x			x
TH3BW			x
TH4SOGGA			x	x	x
SOGGA11

Hybrid Functionals

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

B3LYPxxxB3PW91xxxxxxB98xxB971B972PBE1PBE

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA
x		x
	x	x				x
M11L	x	B3P86	x			x
MN12L	x
B1LYPN12	x
B1B95 THGFL			x
B97 THGFCO			x	x	x	x
TH1				x
TH2				x
TH3				x
TH4				x

Hybrid Functionals

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

PBE0HSEH1PBE (HSE06) PBEh1PBE xx xxxxxM06LxM06HFxM062XxxxxM08xxX3LYPBHandHBHandHLYPxAPFD HISSbPBE M11x SOGGA11X MN12SX

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
B3LYP		x	x		x	x	x	x	x
B3P86	x			x
B3PW91	x			x
O3LYPB1LYP	x					x		x
TPSShB1B95	xx					x
TPSS0B97			x	x	x	x	x
BMKB98	x			x	x
M05B971	x
M052XB972	x
M06PBE1PBE	x	x		x	x			x
PBE0	x	x		x	x	x	x		xx
HSEH1PBE (HSE06)	x
PBEh1PBE	x
O3LYP	x					x
TPSSh	x	x		x		x		x
TPSS0						x
BMK	x			x
M05	x		x	x	x
M052X	x			x	x
M06	x		x	x	x			x
M06L			x	x	x			x
M06HF	x		x	x	N12SX	x			x
M062X	x		x	x	x			x
M08			x	x	x

Functionals which include dispersion

APFDB97DxB97D3xxSSB-DS12g

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	ADF
X3LYP	x			x		x	x
BHandH
	x				x		x
BHandHLYP	x				x	x	x
APFD	x
HISSbPBE	x
wB97xDM11	x		x	x
DFT-D2, DFT-D3 correcionSOGGA11X	xx			x	x
N12SX		x
MN12SX	x							x

...

Functionals which include dispersion

wB97 LC-BLYP LC-PBE0xLC-PBE

Functional	Gaussian	Turbomole	GAMESS	NWChem	ORCA	Terachem	ADF
LC-wPBEAPFD	x		x x
CAM-B3LYPB97D	x	x	xx		xx	x
wB97XDB97D3	x		x		x
wB97XwB97xD	x		x		x	x			x	x
DFT-D2, DFT-D3 correcion	x	x	x	x			x	xx
SSB-D							x
S12g								x		BNL	x

Long range corrected functionals

LCwPBEh HSE03

Functional	Gaussian	Turbomole	GAMESS	NWChem	ORCA	Terachem	ADF
LC-wPBE	x			x	x
CAM-	B3LYP	x		x	x	x	x	x
wB97XD	x		x		x
HSE06wB97X	x		x		x	x
wB97	x

Basis sets

xSTOx

Basis set type	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem
x		x	x
LC-BLYP	x			x	x	x
LC-PBE0	x
GTO	x	x	x	x	x		x
LC-PBE					x
PWBNL					x
LC-wPBEh

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	NWChem	Terachem
	x
HSE03	x
3-21G	H-Xe (+)			x
HSE06	x	6-21G	H-Cl (,*)		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.

HLa HfRnDef2SV/SVPLa, Hf-Def2-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 (,*)
6-31G	H-Kr (,*,+,++)
6-311G	H-Kr (,*,+,++)
D95	H-Cl (without Na and Mg;,*,+,++)
D95V	H-Ne (,*,+,++)
LanL2DZ	H, Li-La, Hf-Bi
(aug-)cc-pVDZ	(H-Ar, Sc-Kr), H-Ar, Ca-Kr
(aug-)cc-pVTZ	(H-Ar, Sc-Kr), H-Ar, Ca-Kr
(aug-)cc-pQTZ	(H-Ar, Sc-Kr), H-Ar, Ca-Kr
(aug-)cc-pV5Z	(H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr
(aug-)cc-pV5Z	(H, B-O),H, B-Ne
SV and SVP	H-Kr
-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	TZV and TZVP	H-Kr					H, B, C, N, O, F		QZVP
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

Post-HF methods (in vacuum)

Methods of solvents or environment treatment

Available DFT functionals

Exchange Functionals

Post-HF methods (in solvents)

Available DFT functionals

Exchange Functionals

Hybrid Functionals

Hybrid Functionals

Functionals which include dispersion

Functionals which include dispersion

Long range corrected functionals

Basis sets

Basis sets

Space shortcuts

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Versions Compared

Old Version 16

New Version Current

Key

Quantum Chemistry packages comparison

Software packages availability

Post-HF methods (in vacuum)

Methods of solvents or environment treatment

Available DFT functionals

Exchange Functionals

Post-HF methods (in solvents)

Available DFT functionals

Exchange Functionals

Hybrid Functionals

Hybrid Functionals

Functionals which include dispersion

Functionals which include dispersion

Long range corrected functionals

Basis sets

Basis sets