TURBOMOLE basis set library II

(written by Alexander Baldes)


Basisset:       Output Format:       Type of basis set:

H
He
Li
Be
B
C
N
O
F
Ne
Na
Mg
Al
Si
P
S
Cl
Ar
K
Ca
Sc
Ti
V
Cr
Mn
Fe
Co
Ni
Cu
Zn
Ga
Ge
As
Se
Br
Kr
Rb
Sr
Y
Zr
Nb
Mo
Tc
Ru
Rh
Pd
Ag
Cd
In
Sn
Sb
Te
I
Xe
Cs
Ba
La
Hf
Ta
W
Re
Os
Ir
Pt
Au
Hg
Tl
Pb
Bi
Po
At
Rn
Fr
Ra
Ac
Rf
Db
Sg
Bh
Hs
Mt
Ce
Pr
Nd
Pm
Sm
Eu
Gd
Tb
Dy
Ho
Er
Tm
Yb
Lu
Th
Pa
U
Np
Pu
Am
Cm
Bk
Cf
Es
Fm
Md
No
Lr




  1. 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.

  2. 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

  3. 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.

  4. 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.