The basis sets supplied with DALTON

As mentioned above, all the basis sets supplied with this distribution of the DALTON program -- with the exception of the ANO, Sadlej-pVTZ and NQvD basis sets -- have been obtained from the EMSL basis set library [127]. Supplied basis sets include the STO-$n$G and Pople style basis sets, Dunning's correlation-consistent basis sets, Ahlrich's basis sets and Huzinaga basis sets. In a very few cases we have corrected the files as obtained from EMSL, however we take no responsibility for any errors inherent in these files.

The ANO and Sadlej-pVTZ polarization basis sets have been obtained from the MOLCAS homepage without any further processing, and should therefore be free of errors. The NQvD has been provided to us by Knut Fægri, and has been slightly reformatted for more convenient processing of the file, hopefully without having introduced any errors.

Below we give a comprehensive list of all basis sets included in the basis set library, together with a list of the elements supported, and the complete reference to be cited when employing a given basis set in a calculation.

Basis set name	Elements	References
STO-$n$G
STO-2G	H-Ca, Sr	[,]
STO-3G	H-Cd	[,,,]
STO-6G	H-Ar	[,]
Pople-style basis sets
3-21G	H-Cs	[,,,,,]
3-21G*	H-Cl	3-21G, with polariz. functions from [].
		Note: Polariz. functions only on Na-Cl
3-21++G	H, Li-Ar	3-21G, with diffuse functions from [].
3-21++G*	H-Cl	3-21++G and 3-21G*
4-31G	H-Ar	[,] He,Ne from Gaussian 90
6-31G	H-Ar, Zn	[,,,] He,Ne from Gaussian 90
6-31G*	H-Ar	6-31G, with polariz. functions from [,]
6-31G**	H-Ar	6-31G*, with polariz. functions from []
6-31+G	H-Ar	6-31G, with diffuse functions from [].
6-31++G	H-Ar	6-31G, with diffuse functions from [].
6-31+G*	H-Ar	6-31+G and 6-31G*
6-31++G*	H-Ar	6-31++G and 6-31G*
6-31++G**	H-Ar	6-31++G and 6-31G**
6-31G(3df,3pd)	H-Ar	6-31G, with polariz. functions from [].
6-311G	H-Ar, Br, I	[,,,]
6-311G*	H-Ar, Br, I	6-311G, with polariz. functions from [,].
6-311G**	H-Ar, Br, I	6-311G, with polariz. functions from [,].
6-311+G*	H-Ne	6-311G* with diffuse functions from [].
6-311++G**	H-Ne	6-311G** with diffuse functions from [].
6-311G(2df,2pd)	H-Ne	6-311G, with polariz. functions from [].
6-311++G(2d,2p)	H-Ne	6-311++G, with polariz. functions from [].
6-311++G(3df,3pd)	H-Ar	6-311++G, with polariz. functions from [].
Huckel	H-Cd
MINI(Huzinaga)	H-Ca	[]
MINI(Scaled)	H-Ca	[,]
Dunning-Hay basis sets
SV(Dunning-Hay)	H, Li-Ne	[]
SVP(Dunning-Hay)	H, Li-Ne	SV, with polariz. functions from [,].
SVP+Diffuse(Dunning-Hay)	H, Li-Ne	SVP with diffuse functions from [,].
SV+Rydberg(Dunning-Hay)	H, Li-Ne	SV, with polariz. functions from [].
SV+DoubleRydberg(Dunning-Hay)	H, Li-Ne	SV, with polariz. functions from [].
DZ(Dunning)	H, B-Ne, Al-Cl	[,]
DZP(Dunning)	H, B-Ne, Al-Cl	DZ, with polariz. functions from [,].
DZP+Diffuse(Dunning)	H, B-Ne	DZP with diffuse functions from [,].
DZ+Rydberg(Dunning)	H, B-Ne, Al-Cl	DZ, with polariz. functions from [].
DZP+Rydberg(Dunning)	H, B-Ne, Al-Cl	DZP, with polariz. functions from [].
TZ(Dunning)	H, Li-Ne	[]
Dunning's correlation consistent basis sets
Note: H,He (valence only) are included in all core-valence basis sets for convenience.
cc-pVXZ (X = D,T,Q,5,6)	H-Ne, Al-Ar,	[65,68,67,,]
	Ca, Ga-Kr	Note: 6Z only includes H,C-O
cc-pCVXZ (X = D,T,Q,5)	H, He, B-Ne,	cc-pVXZ, with core functions from [65,,].
	Na-Ar	Note: 5Z only includes H, He, B-Ne.
cc-pwCVXZ (X = D,T,Q,5)	H, He, C-Ne,	cc-pCVXZ with core functions from [65,]
	Al-Ar
aug-cc-pVXZ (X = D,T,Q,5)	H, He, B-Ne,	cc-pVXZ, with aug. functions from [65,66,67,68].
	Al-Ar, Ga-Kr
aug-cc-pV6Z	H, He, B-Ne,	[,] with aug. functions from [,,].
	Al-Ar
aug-cc-pCVXZ (X = D,T,Q,5)	H, He, B-F,	aug-cc-pVXZ, cc-pCVXZ and [,].
	Ne, Al-Ar	Note: Ne only available for TZ and QZ
$n$-aug-cc-pVXZ ($n$ = d,t,q)	as aug-cc-pVXZ	aug-cc-pVXZ. See Sec. 23.4
$n$-aug-cc-pCVXZ ($n$ = d,t,q)	as aug-cc-pCVXZ	aug-cc-pCVXZ. See Sec. 23.4
cc-pVXZdenfit (X=T,Q,5)	H, B-F, Al-Cl	Turbomole program
cc-pVXZ-DK (X = D,T,Q,5)	H,He,B-Ne,	[65,68,67,] cc-pVXZ re-contracted for
	Al-Ar, Ga-Kr	Douglas-Kroll calculations.
Ahlrich's VXZ basis sets
Ahlrichs-VXZ (X = D,T)	H-Kr	[71]
Ahlrichs-TZV	Li-Kr	[72]
Ahlrichs-pVDZ	H-Kr	[71] polariz. functions largely unpublished.
Huzinaga basis sets
Huz-II	H, C-F, P, S	[,,] All the Huz basis sets are of
Huz-IIsu2	H, C-F, P, S	[,,] approximate valence TZ quality
Huz-III	H, C-F, P, S	[,,]
Huz-IIIsu3	H, C-F, P, S	[,,]
Huz-IV	H, C-F, P, S	[,,]
Huz-IVsu4	H, C-F, P, S	[,,]
GAMESS-VTZ	H, Be-Ne, Na-Ar	[,,] From GAMESS program
GAMESS-PVTZ	H, Be-Ne	[,,] From GAMESS program
McLean-Chandler-VTZ	Na-Ar	[]
Wachtersa+f	Sc-Cu	[,] with $f$ functions from []
Sadlej-pVTZ	H-I	[,,,]
		Note: No rare-gas, B, Al, Ga or In basis sets
Sadlej-pVTZ-J	H, C-O, S	[] Sadlej-pVTZ optimized for NMR calcs.
aug-cc-pVTZ-J	H, C-F, S	[] aug-cc-pVTZ optimized for NMR calcs.
ANO basis sets - see Sec. 23.4.
NQvD		[128]
Almlof-Taylor-ANO	H-Ne	[] Almlof and Taylor ANO
NASA-Ames-ANO	H, B-Ne,	[,]
	Al, P, Ti, Fe, Ni
ano-1	H-Ne	[18] Roos Augmented ANO basis sets
ano-2	Na-Ar	[19]
ano-3	Sc-Zn	[]
ano-4	H-Kr	[] Roos ANO basis sets
raf-r	O, Y-Pd, Hf-Tl,	Wahlgren/Faegri Relavistic Basis Set
	Po, Th, U
ecp-sdd-DZ	Li-Bi	Stuttgart ECPs (some elements excluded)
ecp-sdd-pseudo	H-Rn	See BASIS/ecp-sdd-pseudo file for references