CASINO pseudopotential library

Group	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18
	1A	2A	3B	4B	5B	6B	7B	8B			1B	2B	3A	4A	5A	6A	7A	8A
Period
1	1 H																	2 He
2	3 Li	4 Be											5 B	6 C	7 N	8 O	9 F	10 Ne
3	11 Na	12 Mg											13 Al	14 Si	15 P	16 S	17 Cl	18 Ar
4	19 K	20 Ca	21 Sc	22 Ti	23 V	24 Cr	25 Mn	26 Fe	27 Co	28 Ni	29 Cu	30 Zn	31 Ga	32 Ge	33 As	34 Se	35 Br	36 Kr
5	37 Rb	38 Sr	39 Y	40 Zr	41 Nb	42 Mo	43 Tc	44 Ru	45 Rh	46 Pd	47 Ag	48 Cd	49 In	50 Sn	51 Sb	52 Te	53 I	54 Xe
6	55 Cs	56 Ba	71 Lu	72 Hf	73 Ta	74 W	75 Re	76 Os	77 Ir	78 Pt	79 Au	80 Hg	81 Tl	82 Pb	83 Bi	84 Po	85 At	86 Rn
7	87 Fr	88 Ra	103 Lr	104 Rf	105 Db	106 Sg	107 Bh	108 Hs	109 Mt	110 UUn	111 UUu	112 UUb	113 Uut	114 Uuq	115 Uup	116 Uuh	117 Uus	118 Uuo

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

The periodic table above gives Hartree-Fock and Dirac-Fock Average Relativistic Effective (AREP) pseudopotentials (effective core potentials) for the atoms H to Ba and Lu to Hg. These pseudopotentials are finite at the origin, which makes them particularly suitable for use in QMC calculations, although they are also suitable for many other methods, including quantum chemistry calculations. These pseudopotentials were generated by John Trail and, if you use them, please cite this website and both of the following papers:

¹ "Smooth Relativistic Hartree-Fock Pseudopotentials for H to Ba and Lu to Hg"
J.R. Trail and R.J. Needs, J. Chem. Phys. 122, 174109 (2005)[download]
² "Norm-Conserving Hartree-Fock Pseudopotentials and their Asymptotic Behaviour"
J.R. Trail and R.J. Needs, J. Chem. Phys. 122, 014112 (2005)[download]

A reasonable compact reference would be:

J.R. Trail and R.J. Needs, J. Chem. Phys. 122, 174109 (2005); J.R. Trail and R.J. Needs, J. Chem. Phys. 122, 014112 (2005), see also www.tcm.phy.cam.ac.uk/~mdt26/casino2_pseudopotentials.html.

Useful websites in TCM