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

Available DFT functionals

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Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
S	x	x	x	x	x	x
XA	x					x
B	x	x	x	x	x	x
BR			x
PW86			x		x
PW91	x		x	x	x	x
mPW	x					x
G96	x		x	x	x	x
PBE	x	x	x	x	x	x
PBE96					x
O	x			x	x	x
TPSS	x					x
RevTPSS	x			x
BRx	x
PKZB	x
PBEh	x
LHF		x	x		x
OEP		x
CS1			x
CS2			x

...

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	x		x	x
PW91	x		x	x	x	x
PW92			x
PZ81				x
OP				x	x
B88			x		x
B95	x		x		x
PBE	x	x	x	x	x	x
TPSS	x	x		x	x	x
RevTPSS	x			x
KCIS	x
BRC	x
PKZB	x

...

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
VSXC	x				x
HCTH/*	x		x	x	x
tHCTH	x
M06L	x		x
M08			x
B97D	x
BW			x
SOGGA			x	x	x
SOGGA11	x		x	x	x
M11L	x			x
MN12L	x
N12	x
THGFL			x
THGFCO			x
TH1			x
TH2			x
TH3			x
TH4			x

...

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
B3LYP	x	x		x	x	x
B3P86	x			x
B3PW91	x			x
B1LYP	x					x
B1B95	x					x
B97			x	x	x	x
B98	x			x	x
B971	x
B972	x
PBE1PBE	x
PBE0		x		x	x	x
HSEH1PBE (HSE06)	x
PBEh1PBE	x
O3LYP	x					x
TPSSh	x	x		x		x
TPSS0						x
BMK	x			x
M05	x		x	x	x
M052X	x			x	x
M06	x		x	x	x
M06L			x	x	x
M06HF	x		x	x	x
M062X	x		x	x	x
M08			x	x	x
X3LYP	x			x		x
BHandH	x				x
BHandHLYP	x				x	x
APFD	x
HISSbPBE	x
M11	x		x	x
SOGGA11X	x			x	x
N12SX	x
MN12SX	x

...

Functional	Gaussian	Turbomole	Molpro	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

...

Functional	Gaussian	Turbomole	Molpro	GAMESS	NWChem	ORCA	Terachem	ADF
LC-wPBE	x			x	x
CAM-B3LYP	x			x	x	x
wB97XD	x			x		x
wB97X	x			x		x
wB97	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

...