TURBOMOLE basis set library II
(written by Alexander Baldes)
- GENERAL DESCRIPTION
Def2-bases form a system of segmented contracted basis sets for the
elements H-Rn for different levels of flexibility/accuracy. The
respective basis set types are named def2-SV(P) to def2-QZVPP. These
basis sets are designed to give similar errors all accross the
periodic table for a given basis set type. They were tested for a set
of ca. 300 molecules representing nearly each element in nearly all
of its common oxidation states. These basis sets were derived from
previous Karlsruhe bases (def-SV(P), etc.) in many cases.
Details of developent and coordinates of test compounds are given in
[1] F. Weigend, R. Ahlrichs, Phys.Chem.Chem.Phys., 2005, 7, 3297.
Basis for this work are preceding treatments:
[2] A. Schaefer, H. Horn, R. Ahlrichs,
J. Chem. Phys., 1992, 97(4), 2571.
[3] A. Schaefer, C. Huber, R. Ahlrichs,
J. Chem. Phys., 1994, 100(8), 5829.
[4] K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs,
Theor. Chem. Acc., 1997, 97, 119.
[5] F. Weigend, F. Furche, R. Ahlrichs,
J. Chem. Phys. ,2003, 119(24), 12753.
For the elements beyond Krypton def2-bases are designed to be used
with ECPs:
Y-Cd(ecp-28), Hf-Hg(ecp-46):
[6] D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss,
Theor.Chim.Acta, 1990, 77, 123.
In-Sb(ecp-28), Tl-Bi(ecp-46):
[7] B. Metz, H. Stoll, M. Dolg,
J. Chem. Phys., 2000, 113, 2563.
Te-Xe(ecp-28), Po-Rn(ecp-46):
[8]K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg,
J. Chem. Phys., 2003, 119, 11113.
Rb(ecp-28), Cs(ecp-46):
[9] T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner,
Chem. Phys. Lett., 1996, 255, 274.
Sr(ecp-28), Ba(ecp-46):
[10] M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss,
J. Chem. Phys., 1991, 94, 1360.
- RECOMMENDATIONS:
A) How to use
Summarizing the results of ref.1 we may roughly give the
following scheme:
____________________________________________________________________
| |
|Accuracy: - exploratory - qualitative - quantitative - cbs-limit|
| |
|Typical errors* 30 10 3 1 |
| |
| HF SVP TZVPP QZVPP |
| DFT SV(P) TZVP QZVP |
| MP2 SVP TZVPP QZVPP |
| |
| |
|*:atomization energy per atom kJ/mol |
|____________________________________________________________________|
B) How to quote
Use of def2-bases requires citation of ref.1 and in case of ECPs
that of the respective reference. Further citation of ref.2-5 is
recommended. Thus:
H-He Y-Cd Rb,Cs Sr,Ba Li,Mg In-Sb Te-Xe
B-Ne La-Hg K,Ca Tl-Bi Po-Rn
Al-Ar
Sc-Kr
SV(P)/P 1,(2) 1,6,(4) 1,9 1,10 1 1,7 1,8
TZVP/PP 1,(3) 1,6,(4) 1,9 1,10 1 1,7 1,8
QZVP/PP 1,(5) 1,6 1,9 1,10 1,(5) 1,7 1,8
- AVAILABILITY
def2-basis sets in original form can be retrieved from
http://www.ipc.uni-karlsruhe.de/tch/tch1/index.html
in formats TURBOMOLE, GAUSSIAN, DALTON and MOLPRO.
- MOST RELEVANT DATA/RESULTS OF REFERENCE 1 (FOR CONVENIENCE):
A)Numbers of contraction basis functions (for representative
elements, slight deviations within a period):
def2- QZVPP QZVP TZVPP TZVP SVP SV(P)
spdfg spdfg spdfg spdf spdf spd
H 4321 4321 321 31 21 2
N 74321 74321 5321 5321 321 321
P 96421 96421 5531 5521 431 431
As (11)7441 (11)7421 6541 6541 543 543
Sb 76441 76441 6532 6532 442 442
Bi 76441 76441 6532 6532 442 442
Mn (11)6542 (11)6531 65421 6441 5321 532
Tc 75442 75431 64321 6431 5321 532
Re 75442 75431 64321 6431 6321 632
Li 6421 6421 531 53 32 32
Na 9542 9531 543 543 421 421
K (11)643 (11)641 643 643 532 532
Rb 7543 7541 6431 643 532 532
Cs 6533 6531 5331 533 532 532
Be 7421 7421 531 531 32 32
Mg 9552 9541 543 543 431 431
Ca (11)643 (11)641 653 653 532 532
Sr 7543 7541 6431 643 432 432
Ba 7533 7531 6431 6431 432 432
B) Accuracy:
Differences in atomization energies per atom, in meV:
a) def-QZVPP to limit (typically): HF,DFT<1, MP2:ca.5
b) smaller def2-bases vs. def2-QZVPP by statistical evaluation
all over the test set, see below; avg :average,
sig :standard deviation.
HF DFT(BP86) MP2
avg sig avg sig avg sig
def2-SV(P) -150 159 -60 102 -387 163
def2-SVP -92 108 -21 91 -312 156
def2-TZVP -38 35 -27 22 -119 52
def2-TZVPP -21 23 -11 18 -96 43
def2-QZVP -2 6 -1 4 -3 14
C) Compounds included in the test set:
BaF, BaF2, BaH2, BaO, BaS, Be2F4, Be2H4, Be4, BeC2H6, BeF2O2H4,
BeH2, BeS, CaCl2, CaF2, CaH2, CsF, CsH, CsO, K2S, K3P, KBr, KCl,
KF, KH, KI, Li2, Li2O, Li4C4H12, Li4Cl4, Li4H4, Li8, LiBH4, LiCl,
LiF, LiH, LiSLi, Mg4, MgCl2, MgF, MgF2, MgH2, Na2O, Na2S, Na3N,
Na3P, NaCl, NaF, NaH, PLi3, RbF, RbH, RbO, SrF, SrF2, SrH2, SrO,
SrS,
B2H6, B3N3H6, B4H4, BF3, BH3, BH3CO, BH3NH3, C2H2, C2H3N, C2H4,
C2H6, C4H4, C6H6, CF4, CH2O, CH2O2, CH3N, CH3OH, CH4, CO, CO2, F2,
H2, H2CO3, H2O, H2O2, HCN, HF, HNC, HNO, HNO2, HNO3, N2, N2H2,
N2H4, N4, NF3, NH3, NH4F, OF2, Al2O3, Al2S3, AlCl3, AlF3, AlH3,
AlN, CS2, Cl2, ClF, ClF3, H2SO4, H3PO4, HCP, HCl, HSH, HSSH, P2,
PF3, PF5, PH3, S2, S5, SF2, SF4, SF6, SiCl4, SiF4, SiH4, SiO2,
SiS2, As4 , As4S4, AsCl3, AsCl6, AsH3, Br2, BrCl, BrO4, GaCl,
GaCl3, GaF, GaF2, GaH3, GaO, GeCl4, GeF3, GeF4, GeH4, GeO, GeO2,
HBr, HCBr3, Se8, SeH2, SeO, SeO2, I2, ICl, IH, IO4, InCl, InCl3,
InH, InH3, InO, SbCl6, SbF, SbF3, SbH3, SbO2, SnF3, SnH4, SnO, SnO2,
TeF3, TeH2, TeO, TeO2, XeF2, XeF4, XeOF4, BiCl6, BiF, BiF3, BiH3,
BiO2, PbF3, PbH4, PbO, PbO2, TlCl, TlCl3, TlH, TlH3, TlO,
CoCl3, CoF2, CoF3, Cr(CO)6, CrCl3, CrF3, CrO3, Cu2, Cu2O, Cu2S,
CuCN, CuCl, CuF, CuH, Fe(CO)5, FeF2, FeF3, FeO, Ferrocene, MnF2,
MnO, MnO2, MnO3F, MnO4, MnS, Ni(CO)4, NiCl2, NiF2, NiF3, NiO,
NiS, ScCl3, ScF3, ScH3, ScO, Ti(CO)4, TiCl4, TiF3, TiF4, TiH4, TiO,
TiO2, TiS2, VH5, VO, VOF3, ZnCl2, ZnF2, ZnH2, ZnMe2, Ag2, AgCl,
CdF2, CdMe2, Mo(CO)6, MoF3, MoH, MoO2, MoO3, NbF3, NbO, NbO2, NbO2F,
Pd(CO)4, PdF, PdO2, RhF, RhF4, RhF6, RhO, Ru(CO)5, RuF, RuO, RuO2,
RuO4, Tc2O7, TcO, TcO3F, YF, YF3, YO, ZrF, ZrF3, ZrO, ZrO2, Au2,
Au3, AuCl, AuCl3, HfF, HfF3, HfO, HfO2, Hg2Cl2, HgF2, HgMe2, IrF6,
Os(CO)5, OsO2, OsO3, OsO4, OsOF5, Pt(CO)4, PtO, PtO2, ReH, ReO,
ReO2, ReO3, ReO3F, TaF, TaF3, TaO2F, W(CO)6, WF3, WH, WO, WO2, WO3.
Download zip file containing all orbital basis sets in Turbomole format here.