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

...

Basis sets

Types of basis sets

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	GAMESS	NWChem	ORCA	TerachemADF
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