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Basis sets

The following tables can be used to find the proper citations of the standard orbital and auxiliary basis sets in the TURBOMOLE basis set library.


Orbital basis sets, elements H-Kr 

H,He Li Be B-Ne Na,Mg Al-Ar K Ca Sc-Zn Ga-Kr
SVP,SV(P) p a a a a a a a a a
TZVP p b b b b b b b b b
TZVPP p f f ff f f ff f
QZVP,QZVPP i
def2-SV(P) p j a a ja ja a a
def2-SVP p j a a ja ja ja
def2-TZVP p f j fjjjfjf
def2-TZVPP p j j fjjjfjf

Note: For H-Kr def-SV(P), def-SVP, ... are identical with the basis sets without def prefix. def2-QZVPP and def2-QZVP are identical with QZVPP and QZVP.


Orbital basis sets, elements Rb-Rn 

Rb Sr Y-Cd In-Cs Ba La-Hg Tl-At Rn
def-SVP,def-SV(P),def-TZVP dddddddj
def-TZVPP f df f df dj
def2-SV(P) jddjddjj
def2-SVP jdjjdjjj
def2-TZVP,def2-TZVPP j
def2-QZVP,def2-QZVP j


Auxiliary basis sets for RI-DFT (Coulomb fitting) 

H-Kr Rb-At Rn
(def-)SVP,(def-)SV(P) cdl
(def-)TZVP ddl
def2 universal l

Auxiliary basis sets for RI-MP2 and RI-CC2, elements H-Kr 

H He Li Be B-F Ne Na,Mg Al-Cl Ar K Ca Sc-Zn Ga-Br Kr
SVP,SV(P) fk f f f k f f k f ff fk
TZVP,TZVPP fk f f f k f f k f ff fk
QZVP,QZVPP k
def2-SV(P) fk m f f k m f k m ff fk
def2-SVP fk m f f k m f k m fm fk
def2-TZVP,def2-TZVPP fk f m f k m m k m fm fk
(aug-)cc-pVXZ, X=D-Q hh k k hh k h h - - - hh
(aug-)cc-pV5Z k k - - k k - k k - - - - -
cc-pWXZ, X=D-5 - - - - k k - k k - - - - -

Note: the auxiliary basis sets for the (aug-)cc-pV(X+d)Z basis sets for Al-Ar are identical with the (aug-)cc-pVXZ auxiliary basis sets.


Auxiliary basis sets for RI-MP2 and RI-CC2, elements Rb-Rn 

Rb Sr Y-Cd In-Cs Ba La-Hg Tl-At Rn
def-SVP,def-SV(P) fm
def2-SVP,def2-SV(P) m f fm f fm m
def-TZVP,def-TZVPP fm
def2-TZVP,def2-TZVPP m
def2-QZVP,def2-QZVP m

a.
Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr. A. Schäfer, H. Horn and R. Ahlrichs; J. Chem. Phys. 97, 2571 (1992).
b.
Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr. A. Schäfer, C. Huber and R. Ahlrichs; J. Chem. Phys. 100, 5829 (1994).
c.
Auxiliary Basis Sets to Approximate Coulomb Potentials. K. Eichkorn, O. Treutler, H. Öhm, M. Häser and R. Ahlrichs; Chem. Phys. Letters 242, 652 (1995).
d.
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials. K. Eichkorn, F. Weigend, O. Treutler and R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
e.
Accurate Coulomb-fitting basis sets for H to Rn. F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006).
f.
RI-MP2: Optimized Auxiliary Basis Sets and Demonstration of Efficiency. F. Weigend, M. Häser, H. Patzelt and R. Ahlrichs; Chem. Phys. Letters 294, 143 (1998).
g.
Contracted all-electron Gaussian basis sets for Rb to Xe. R. Ahlrichs and K. May; Phys. Chem. Chem. Phys., 2, 943 (2000).
h.
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations. F. Weigend, A. Köhn and C. Hättig; J. Chem. Phys. 116, 3175 (2002).
i.
Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr. F. Weigend, F. Furche and R. Ahlrichs; J. Chem. Phys. 119, 12753 (2003).
j.
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design an assessment of accuracy. F. Weigend and R. Ahlrichs; Phys. Chem. Chem. Phys. 7, 3297 (2005).
k.
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculation: Core-valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr. C. Hättig; Phys. Chem. Chem. Phys. 7, 59 (2005).
l.
Accurate Coulomb-fitting basis sets for H to Rn. F. Weigend; Phys. Chem. Chem. Phys. 8, 1057 (2006).
m.
Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn. A. Hellweg, C. Hättig, S. Höfener and W. Klopper; Theor. Chem. Acc. 117, 587 (2007).
n.
Property-optimized Gaussian basis sets for molecular response calculations. D. Rappoport and F. Furche; J. Chem. Phys. 133, 134105 (2010).
o.
Segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials. F. Weigend and A. Baldes; J. Chem. Phys. 133, 174102 (2010).
p.
unpublished.


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Next: Modules and Their Functionality Up: How to Quote Usage Previous: Methods   Contents   Index
TURBOMOLE 15888