Copyright Terms of Use Privacy Policy

Home Products Try & Buy Downloads Documentation Support News About SCM Contact

Search:

Demonstration Videos

GUI Screenshots

prev

next

Periodic Table

Available standard basis sets

Click on the element to see the available standard basis sets for a given element that are distributed with the ADF package.

	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18
1	H 1																	He 2
2	Li 3	Be 4											B 5	C 6	N 7	O 8	F 9	Ne 10
3	Na 11	Mg 12											Al 13	Si 14	P 15	S 16	Cl 17	Ar 18
4	K 19	Ca 20	Sc 21	Ti 22	V 23	Cr 24	Mn 25	Fe 26	Co 27	Ni 28	Cu 29	Zn 30	Ga 31	Ge 32	As 33	Se 34	Br 35	Kr 36
5	Rb 37	Sr 38	Y 39	Zr 40	Nb 41	Mo 42	Tc 43	Ru 44	Rh 45	Pd 46	Ag 47	Cd 48	In 49	Sn 50	Sb 51	Te 52	I 53	Xe 54
6	Cs 55	Ba 56	La- Lu	Hf 72	Ta 73	W 74	Re 75	Os 76	Ir 77	Pt 78	Au 79	Hg 80	Tl 81	Pb 82	Bi 83	Po 84	At 85	Rn 86
7	Fr 87	Ra 88	Ac- Lr	Rf 104	Db 105	Sg 106	Bh 107	Hs 108	Mt 109	Ds 110	Rg 111	Uub 112	Uut 113	Uuq 114	Uup 115	Uuh 116	Uus 117	Uuo 118

Lanthanide elements			La 57	Ce 58	Pr 59	Nd 60	Pm 61	Sm 62	Eu 63	Gd 64	Tb 65	Dy 66	Ho 67	Er 68	Tm 69	Yb 70	Lu 71
Actinide elements			Ac 89	Th 90	Pa 91	U 92	Np 93	Pu 94	Am 95	Cm 96	Bk 97	Cf 98	Es 99	Fm 100	Md 101	No 102	Lr 103

Basis sets acronyms

SZ: single zeta
DZ: double zeta
DZP: double zeta + 1 polarization function
TZP: valence triple zeta + 1 polarization function
TZ2P: valence triple zeta + 2 polarization function
TZ2P+: = TZ2P + extra d (3d metals) or extra f (lanthanides)
pVQZ, QZ3P: valence quadruple zeta + 3 polarization function, even tempered
QZ3P-nD: = QZ3P + n diffuse sets of s, p, d, and f functions, even tempered
QZ4P: valence quadruple zeta + 4 polarization function, relativistically optimized
ASZ, ADZ, ADZP, ATZP, ATZ2P: augmented for use in TDDFT

All electron or frozen core

element name (without suffix): all electron
.1s frozen: 1s
.2p frozen: 1s 2s 2p
.3p frozen: 1s 2s 2p 3s 3p
.3d frozen: 1s 2s 2p 3s 3p 3d
.4p frozen: 1s 2s 2p 3s 3p 3d 4s 4p
.4d frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d
.4f frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f
.5p frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p (La-Lu)
.5p frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p (other)
.5d frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d
.6p frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 6s 6p (Ac-Lr)
.5f frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 5f 6s 6p