Page History

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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	2.45.1	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	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)

SxxxxXAxxxBxxxxxxxxxxxxxx xxxBRx

MethodFunctional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
MP2	freq	num freq^RI		xgradx	energy	x x
MP3	freq	energy
MP4+		energy
CISBR	freq
PW86CI					x
PW91CC2	x		x	x	x	x		x	mPW	num freq^RI
CCSDG96	num freq	xenergy^RI		xenergyx	energy	x	x
PBE	x	x	x	x	x	x	x	x
CCSD+T(CCSD)					energy
CCSD(T)		energy^RI	PBE96					xenergy	x
OQCISD	xnum freq			x	x	x		x	TPSS
QCISD(T)		x	RevTPSS	x			x				x	x
CASSCF	freq				PKZB	xenergy

Available DFT functionals

Exchange Functionals

Could be used with correlation functionals from table below

OEP

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
S	x
PBEh	x
LHF		x	x	x	x	x	x	x
Xa		x					x		x
B	x	x	x	x	x	x	x	x
BR				CS1			x
CS2 PW86			x		x			x
HTBSPW91	x		x	x	x	x		x
BEEmPW	x					x		x
G96

Correlation Functionals

...

FunctionalGaussianTurbomoleMolproGAMESSNWChemVWNVWN5xxxLYPxxxxxxxPZ81OPB88xxxxxxxxxxxxxxxx

x		x	x	x	x			ORCA	Terachem	ADF
PBE	x		x	x	x	x	x	x	xx
PBE96					xx		x	x
O	x			x	x	xx		x
PLTPSS	x					x		x
P86RevTPSS	xx			xx				x
PW91BRx	x								PW92
PKZB	x					x
PBEh	x
LHF		x	x		x
OEP		x
B95 CS1			x
PBECS2	x		xx
TPSSHTBS								x
RevTPSSBEE								x
KCIS	x
BRC	x
PKZB	x

Exchange-Correlation Functionals

Correlation Functionals

Could be used with exchange functionals from table above

VSXCHCTH/*tHCTH xM08B97D xTHGFCOTH1

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
Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
	x				x
P86	x	x		x	x	x			x
PW91	x		x	x	x	x		x
M06LPW92			x					x
PZ81					x
OP			x		x	x		x
BWB88			x		x
SOGGAB95	x		xx		x			x
SOGGA11PBE	x	x	x	x	x	x	x	x
M11LTPSS	x	x		x	x	x		x
MN12LRevTPSS	x			x				x
N12KCIS	x
THGFLBRC	x
PKZB	x

Exchange-Correlation Functionals

TH2TH3

Functional	Gaussian	Molpro	GAMESS	NWChem	ORCA
VSXC	x			x
HCTH/*	x		x	x	x
tHCTH	x
M06L	x	x
TH4M08		x

Hybrid Functionals

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

xxB3P86 B3PW91xxxx B971B972PBE1PBExx

Functional	Gaussian	Molpro	GAMESS	NWChem	ORCA	Terachem
B97D	x
BW		x
SOGGA
B3LYP	x		x	x	xx
SOGGA11	x	x	x	x
M11L	x		x
B1LYPMN12L	x
B1B95N12	x
B97 THGFL		xx			x	x	B98	x			x	x
THGFCO			x
TH1			x
TH2			x
TH3		PBE0		x		x	x	x	x	HSEH1PBE (HSE06)	x
TH4		PBEh1PBE	x

Hybrid Functionals

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

TPSSh TPSS0M052XxM06 xxxxxxxM08x xxxxxHISSbPBEM11 MN12SX

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
B3LYP	x	x		x
O3LYP	x					x
	x	x	x	x
B3P86	x			x
B3PW91	x			x			BMK	x
B1LYP	x					M05	x		xx
B1B95	x					x			x
B97				x	x		x	x	x
B98	x	M06L			x	xx				x
M06HFB971	x
M062XB972	x
PBE1PBE	x				x		x
X3LYPPBE0	x	x		x	x	x	x	x
BHandHHSEH1PBE (HSE06)	x
BHandHLYPPBEh1PBE	x
APFDO3LYP	x					x
TPSSh	x		x		x		x		x
TPSS0						x
BMK	x			x
SOGGA11XM05	x		x	x	x
N12SXM052X	x			x	x
M06	x		x	x	x			x
M06L

Functionals which include dispersion

APFDB97D xB97D3xSSB-DS12g

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
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
wB97xDBHandH	x				x				x
BHandHLYPDFT-D2, DFT-D3 correcion	x				x	x		x
APFD	x
HISSbPBE	x
M11	x		x

Long range corrected functionals

CAM-B3LYPxxxxxwB97XDxx

Functional	Gaussian	GAMESS	NWChem
x
SOGGA11X
LC-wPBE	x	x	x
N12SX	x
MN12SX	x

Functionals which include dispersion

wB97LC-BLYP LC-PBE0 xHSE03xHSE06

Functional	Gaussian	Turbomole	GAMESS	NWChem	ORCA	Terachem	ADF
APFD
wB97X	x		x		x	x
	x		x		x x
B97D	x	x	xx		x
B97D3	x				x
wB97xDLC-PBE	x				x				BNL
DFT-D2, DFT-D3 correcion	x	x		x	x		x	x
LCSSB-wPBEhD								xx
S12g								x		x

Basis sets

Long range corrected functionals

STO PW

Functional	Basis set type	Turbomole	Molpro	GAMESS	ORCA	Terachem	ADF
GTOLC-wPBE	xx	x	x	xx	x
CAM-B3LYP	x				x	x	x	x	x
wB97XD	x			x	x
wB97X	x		x

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

H-Cl (*,**)H-Cl (without Na and Mg;*,**,+,++)

Basis set	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem
x	x
wB97	x			x		x	x
LC-BLYP	x			x	x	x
LC-PBE0	x
3-21G	H-Xe (+)							6-21G	x
LC-PBE					x
BNL		4-31G	H-Ne (,*)				x
6LC-31GwPBEh	H-Kr (,*,+,++)				x
HSE03	x		6-311G	H-Kr (,*,+,++)			x			D95
HSE06	x				x			D95V

Basis sets

Types of basis sets

H, Li-La, Hf-Bi

Basis set type	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem
GTO	x	x	x	x	x	x	x
STO	H-Ne (,*,+,++)							LanL2DZ	x
PW					x
(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

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 (,*)			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
(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
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

Available DFT functionals

Exchange Functionals

Post-HF methods (in solvents)

Available DFT functionals

Exchange Functionals

Hybrid Functionals

Hybrid Functionals

Functionals which include dispersion

Long range corrected functionals

Functionals which include dispersion

Basis sets

Long range corrected functionals

Basis sets