SDB-cc supplementary material

Supplementary material to paper:

Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: the atoms Ga--Kr and In--Xe

Jan M.L. Martin and Andreas Sundermann

Journal of Chemical Physics 114, 3408-3420 (2001) [Read in JCP Online]

SDB-cc-pVTZ basis set (MOLPRO inline input format; Gaussian 98 GENBAS format)
diffuse functions for same (MOLPRO inline input format; Gaussian 98 GENBAS format)
SDB-cc-pVQZ basis set (MOLPRO inline input format; Gaussian 98 GENBAS format)
diffuse functions for same (MOLPRO inline input format; Gaussian 98 GENBAS format)
All-electron cc-pDVTZ basis set for Ga and Ge (MOLPRO inline input format)
All-electron cc-pDVQZ basis set for Ga and Ge (MOLPRO inline input format)
Small-core SDB-cc-pDVTZ basis set for Ga and Ge (MOLPRO inline input format; Gaussian 98 GENBAS format)
Small-core SDB-cc-pDVQZ basis set for Ga and Ge (MOLPRO inline input format; Gaussian 98 GENBAS format)
f and g polarization exponents for the transition metals (Table VIII of the paper, or scroll down to bottom of present page)

In case of problems, Email comartin@wicc.weizmann.ac.il

Some relevant hyperlinks:

Stuttgart-Dresden-Bonn pseudopotentials site
Useful sources for atomic fine structure data: NIST database and Harvard database
Documentation of MOLPRO basis set input
PNL-EMSL Gaussian basis set online data base (UK mirror)

Table of atomic spin-orbit corrections used


Atom	in cm^-1	in kcal/mol	in eV	in kJ/mol
H	0.0	0.000	0.00000	0.00
B	10.1	0.029	0.00125	0.12
C	29.6	0.085	0.00367	0.35
N	0.0	0.000	0.00000	0.00
O	78.0	0.223	0.00967	0.93
F	134.7	0.385	0.01670	1.61
Al	74.7	0.214	0.00926	0.89
Si	149.7	0.428	0.01856	1.79
P	0.0	0.000	0.00000	0.00
S	195.8	0.560	0.02427	2.34
Cl	294.1	0.841	0.03647	3.52
Ga	550.8	1.575	0.06829	6.59
Ge	969.0	2.771	0.12014	11.59
As	0.0	0.000	0.00000	0.00
Se	944.8	2.701	0.11714	11.30
Br	1228.4	3.512	0.15230	14.70
In	1475.0	4.217	0.18288	17.65
Sn	2468.2	7.057	0.30602	29.53
Sb	0.0	0.000	0.00000	0.00
Te	2106.5	6.023	0.26117	25.20
I	2534.4	7.246	0.31422	30.32

Source for fine structure data: Harvard data base, except for Br: NIST database, and I: M. W. Chase Jr., C. A. Davies, J. R. Downey Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF thermochemical tables, 3rd edition, 14, Supplement 1 (1985).

Excerpted from the paper:

Table VIII. State-averaged optimum f andg exponents for the transition metals, to be used inconjunction with Stuttgart–Dresden ECPs and [6s5p3d] contracted valence basis sets.The cc-pVTZ and SDB-cc-pVTZ basis sets are recommended for theother elements. [Exponents were averaged over (s)¹(d)^n–1 and (s)²(d)^n–2 states,except for Pd where in addition the (s)⁰(d)¹⁰ ground statewas used, and Zn/Cd/Hg for which only the (s)²(d)^n–2 isinvolved.]
(s)¹(d)^n–1 state	⁴F	⁵F	⁶D	⁷S	⁶D	⁵F	⁴F	³D	²S	N/A
(s)²(d)^n–2 state	²D	³F	⁴F	⁵D	⁶S	⁵D	⁴F	³F	²D	¹S
	Sc	Ti	V	Cr	Mn	Fe	Co	Ni	Cu	Zn
_f1	0.180	0.285	0.425	0.640	0.795	0.871	1.019	1.182	1.315	1.498
_f2	0.764	1.264	1.788	2.555	3.118	3.516	4.076	4.685	5.208	5.871
_g	0.347	0.636	1.048	1.712	1.964	2.269	2.711	3.212	3.665	4.365
	Y	Zr	Nb	Mo	Tc	Ru	Rh	Pd	Ag	Cd
_f1	0.144	0.236	0.261	0.338	0.398	0.478	0.567	0.621	0.732	0.834
_f2	0.546	0.883	0.970	1.223	1.430	1.666	1.989	2.203	2.537	2.853
_g	0.249	0.547	0.536	0.744	0.918	1.057	1.236	1.385	1.587	1.795
	La	Hf	Ta	W	Re	Os	Ir	Pt	Au	Hg
_f1	0.120	0.163	0.210	0.256	0.327	0.347	0.395	0.443	0.498	0.545
_f2	0.456	0.557	0.697	0.825	0.955	1.067	1.189	1.323	1.461	1.580
_g	0.209	0.352	0.472	0.627	0.636	0.860	0.982	1.100	1.218	1.384