Page History

...

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

...

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
...
Method Gaussian Turbomole Molpro GAMESS NWChem ORCA Terachem 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)

SxxxxXAxxxBxxxxxxxxxxxxG96xPBExPBE96Oxx

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			x
PW86CI					x				PW91
CC2		x	x	x	x		x	mPW	num freq^RI
CCSD	num freq	energy^RIx		xenergy	energy	x		x	x	x
CCSD+T(CCSD)					energyx			x	x	x	x	x	x
CCSD(T)		energy^RI			energy
QCISD	xnum freq		x x			x			x	x	x		x
QCISD(T)		TPSS	x							x	RevTPSS	x
CASSCF	freq			x	BRx	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	x	x	x	x	x	x	x
Xa	x
PKZB	x
PBEh	x
LHF		x	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

Correlation Functionals

Could be used with exchange functionals form table above

VWN5xxxLYPxxxxxxxPZ81OPB88xB95xxxPBExxxxxTPSSxxxx

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
G96	x		x	x	x	x
PBE	x
VWN	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
CS1				x					x
CS2			xx
HTBS		x	x	x			RevTPSS	x				x
KCIS	x
BEE	BRC	x								PKZB	x

Correlation Functionals

Could be used with exchange functionals from table above Exchange-Correlation Functionals

tHCTHM06LM08 B97D SOGGA11 xTH1xx

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
VSXCVWN	x	x	x	x	x	x	x	x
VWN5	x	x	x	x				x	x	x
HCTH/*LYP	x	x	x	x	x	x	x	x
PL	x
P86	x		x		x	x			x
PW91	x		x	x	x	x		x
PW92				x					x
PZ81		BW			x
OP		SOGGA			x	x		x
B88				x		x	x	x
M11LB95	x		x		x			x
PBEMN12L	x	x	x	x	x	x	x	x
TPSSN12	x	x		x	x	x		x
RevTPSSTHGFL	x			x				x
KCISTHGFCO	x
BRC	x
PKZBTH2	x

Exchange-Correlation Functionals

TH3TH4x

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

Hybrid Functionals

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

xxxB1LYP B1B95B97xxxB98xxB972PBE1PBEPBE0xxxxHSEH1PBE (HSE06)PBEh1PBEO3LYPx

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
M06L	x		x
M08			x
B97D	x
B3LYP	x	x		x	x	x	x	x
B3P86
BW			B3PW91	x
SOGGA			x	x	x
SOGGA11	x		x	x	x
M11L	x			x
MN12L	xx
N12	x				B971	x
THGFL				x
THGFCO				x
TH1				xx
TH2	x			x
TH3				x
TH4				x

Hybrid Functionals

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

TPSS0 BMKM052X M06xxxxxxM08xxx xx xN12SX

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
B3LYP	TPSSh	x	x		x	x	x	x	x
B3P86	x				x			x
B3PW91	x			x
M05B1LYP	x	x	x	x					x		xx
B1B95	x					x
B97			x	x	M06L			x	x	x
B98	x	M06HF			x	xx				x
M062XB971	x			x				x				x
B972	x				X3LYP	x					x		x
BHandHPBE1PBE	x			x
BHandHLYPPBE0	x	x		x	x	x	x	x
APFDHSEH1PBE (HSE06)	x
HISSbPBEPBEh1PBE	x
M11O3LYP	x					x
SOGGA11X TPSSh	x	x			x		x		xx
TPSS0						x
MN12SXBMK	x			x

Functionals which include dispersion

xB97D3 DFT-D2, DFT-D3 correcionxSSB-D

Functional	Gaussian	Molpro	GAMESS	NWChem	ORCA	ADF
M05	x	x	x	x
M052X
APFD	x		x	x			B97D
M06	x	x	x	x			x
M06L		x	x	x		x
M06HFwB97xD	x	x	x	x		x
M062X	x	x	x	x		x
M08		x	x	x
X3LYP	x		x		x	x
S12gBHandH	x			x		x

Long range corrected functionals

xxCAM-B3LYPxxxxxwB97XD xxxxxxxx

Functional	Gaussian	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
BHandHLYP	x			x	x		x
APFD
LC-wPBE	x
HISSbPBE	x
M11	x	x	x
wB97XSOGGA11X	x		x	x		x
wB97N12SX	x
LC-BLYPMN12SX	x

Functionals which include dispersion

LC-PBEBNL LC-wPBEh

Functional	Gaussian	Turbomole	GAMESS	NWChem	ORCA
APFD	x
LC-PBE0	x			x
				x
B97D	x	x	x		x
B97D3	x				x
HSE03wB97xD	x			x
HSE06DFT-D2, DFT-D3 correcion	x	x	x	x

Basis sets

x	x
SSB-D		x
S12g		x

Long range corrected functionals

PW

FunctionalBasis set type	Gaussian	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
GTOLC-wPBE	xx	x	x	xx		x
STOCAM-B3LYP	x		x	x	x	x	x
wB97XD	x		x		x
wB97X	x

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

6-21GH-Cl (*,**)H-Kr (*,**,+,++)H-Cl (without Na and Mg;*,**,+,++)

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

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
D95V	H-Ne (,*,+,++)
LanL2DZ
(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
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 (,*)			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

Space shortcuts

Page tree

Versions Compared

Old Version 19

New Version Current

Key

Post-HF methods (in vacuum)

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

Method	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA
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