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NWChem/doc/user/knownbas.tex
Huub Van Dam 97f303e6f8 HvD: In the CVS era the $Id: $ tags in the source code files would 
automatically be expanded to include useful information about the
checkin (including the file's revision number). With the switch over
to SVN this was lost because SVN only does this expansion if you 
explicitly ask for it (for every single file). 

I have added a script to the contrib directory that sets the appropriate
property to get SVN to do this expansion. This script will make it easy
to do this every time new source files are added. It is called
svn_expand_Id, the script contains some comments that explain the issue
and how it addresses this.  

This checkin sets this property for a subset of the relevant files
(trying to commit all files at once failed with svn crashing). 
In future the script will only affect those files for which the property
was not set before.
2010-10-29 18:04:21 +00:00

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%
% $Id$
%
\label{sec:knownbasis}
Basis sets and effective core potentials were obtained (1/1/2002) from
the Extensible Computational Chemistry Environment (ECCE) Basis Set
Database, as developed and distributed by the Molecular Science
Computing Facility, Environmental and Molecular Sciences Laboratory
which is part of the Pacific Northwest National Laboratory, P.O. Box
999, Richland, Washington 99352, USA, and is funded by the
U.S. Department of Energy. The Pacific Northwest National Laboratory
is a multi-program laboratory operated by Battelle Memorial Institute
for the U.S. Department of Energy under contract DE-AC05-76RL01830.
Contact David Feller (\verb+df_feller@pnl.gov+) or Deborah Gracio
(\verb+gracio@pnl.gov+) for further information.
The names in the NWChem library are consistent with those in the ECCE
database and thus may include spaces. The standard NWChem input
routines require that strings including spaces are enclosed in
quotation marks (\verb+"..."+) or that blanks are escaped with a
backslash. As a convenience, basis set names may also have the blanks
replaced with underscores. Thus, the following all yield the same
basis set for oxygen
\begin{verbatim}
oxygen library "DZP + Diffuse (Dunning)"
oxygen library DZP\ +\ Diffuse\ (Dunning)
oxygen library DZP_+_Diffuse_(Dunning)
\end{verbatim}
Case may be ignored when specifying basis set names, but otherwise
names should be specified exactly as provided below. A good method is
just to cut/paste from the WWW pages since they were generated
electronically from the library source.
Errors found in the basis set library of NWChem version 4.4 have been corrected in
the current library of NWChem version 4.6. The changes are listed below:
\begin{enumerate}
\item Basis Set \verb#"Stuttgart RLC ECP"# \newline
Element: I \newline
Effective core potential has been changed and now conforms to the published from by Bergner et al. (Mol. Phys. 1993).
\end{enumerate}
Errors found in the basis set library of NWChem version 4.0 have been corrected in
the current library of NWChem version 4.1. The changes are listed below:
\begin{enumerate}
\item Basis Set \verb#"aug-cc-pVTZ"# \newline
Element: Br \newline
Correction of the diffuse s-exponent from 0.041601 to 0.045593.
\item Basis Set \verb#"cc-pV5Z"# \newline
Element: Ar \newline
Questionable contraction coefficients were replaced with HF AO's.
\item Basis Set \verb#"Stuttgart RSC 1997 ECP"# \newline
Element: Ba \newline
This basis was called Stuttgart RSC ECP in version 4.0.
The 4th s- and p-primitive are now uncontracted.
\item ECP \verb#"LANL2DZ ECP"# \newline
Element: K and Ca \newline
The ECP was defined with a core of 18 electrons, inconsistent with the other
elements in this series (3d has 10 electron core). The ECP has been replaced
with the Hay-Wadt ECP used in Hay-Wadt VDZ.
\end{enumerate}
IMPORTANT NOTE:
The Stuttgart basis set and ECP developers have recently developed a new set of
Stuttgart RSC ECP's for the Lanthanide series of elements. This new set is
now called "Stuttgart RSC ECP", while the previous, and most widely used,
set has been renamed to "Stuttgart RSC 1997 ECP" in both the EMSL Basis Set
library and in the NWChem basis set library.
Relativistic contractions of standard basis sets for use in the Douglas-Kroll
and Dyall-modified-Dirac method have also been included in the library. These
are identified by tags following the standard basis set name. \newline
For the Douglas-Kroll method the tag \verb+dk+ should be specified:
\begin{verbatim}
oxygen library cc-pVDZ_DK
\end{verbatim}
For the Dyall-modified-Dirac (DMD) method three tags should be specified. The
first is a tag for the nuclear model, which can be \verb+pt+ or \verb+fi+ for
a point or a finite Gaussian model (see Section\ref{sec:geom}). The second
is a tag for the relativistic Hamiltonian: \verb+sf+ is for the spin-free
modified Dirac Hamiltonian. The third tags the component type, \verb+fw+ for
the atomic FW transformed large component, \verb+lc+ for the large component
and \verb+sc+ for the small component:
\begin{verbatim}
oxygen library cc-pvdz_pt_sf_fw
oxygen library cc-pvdz_pt_sf_lc
\end{verbatim}
Basis sets which are available with either the DmD or DK contractions are
indicated in the list below. Additional DmD basis sets are available in the
directory \verb#nwchem/contrib/basissets/Dyall_DMD#.
\sloppy
Here is a list of known all-electron non-relativistic, DK and DmD basis sets,
effective core potentials with their respective basis sets, fitting basis sets,
and Polarization, Diffuse and Core-valence sets of functions,
along with the elements included for each. Additional information about each
basis set in the NWChem library can be obtained from the online
\htmladdnormallink{EMSL Gaussian Basis Set library}
{http://www.emsl.pnl.gov:2080/forms/basisform.html}.
Standard all-electron basis sets:
\begin{enumerate}
\item Basis Set \verb#"STO-2G"# (number of atoms 21) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sr
\item Basis Set \verb#"STO-3G"# (number of atoms 53) \newline
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
\item Basis Set \verb#"STO-6G"# (number of atoms 36) \newline
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
\item Basis Set \verb#"STO-3G*"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"3-21G"# (number of atoms 55) \newline
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
\item Basis Set \verb#"3-21++G"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"3-21G*"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"3-21++G*"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"3-21GSP"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"4-22GSP"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"4-31G"# (number of atoms 13) \newline
H He Li Be B C N O F Ne P S Cl
\item Basis Set \verb#"6-31G"# (number of atoms 30) \newline
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
\item Basis Set \verb#"6-31G*"# (number of atoms 30) \newline
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
\item Basis Set \verb#"6-31G**"# (number of atoms 30) \newline
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
\item Basis Set \verb#"6-31++G"# (number of atoms 20) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
\item Basis Set \verb#"6-31++G*"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"6-31++G**"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"6-31+G*"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"6-31G(3df,3pd)"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"6-31G-Blaudeau"# (number of atoms 2) \newline
K Ca
\item Basis Set \verb#"6-31G*-Blaudeau"# (number of atoms 2) \newline
K Ca
\item Basis Set \verb#"6-311G"# (number of atoms 25) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
\item Basis Set \verb#"6-311G*"# (number of atoms 25) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
\item Basis Set \verb#"6-311G**"# (number of atoms 25) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
\item Basis Set \verb#"6-311++G**"# (number of atoms 10) \newline
H He Li Be B C N O F Ne
\item Basis Set \verb#"6-311++G(2d,2p)"# (number of atoms 20) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
\item Basis Set \verb#"6-311G(2df,2pd)"# (number of atoms 12) \newline
H He Li Be B C N O F Ne K Ca
\item Basis Set \verb#"6-311+G*"# (number of atoms 10) \newline
H He Li Be B C N O F Ne
\item Basis Set \verb#"6-311++G(3df,3pd)"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"MINI (Huzinaga)"# (number of atoms 20) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
\item Basis Set \verb#"MINI (Scaled)"# (number of atoms 20) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
\item Basis Set \verb#"MIDI (Huzinaga)"# (number of atoms 19) \newline
H He Li Be B C N O F Ne Na Al Si P S Cl Ar K Cs
\item Basis Set \verb#"MIDI!"# (number of atoms 11) \newline
H C N O F Si P S Cl Br I
\item Basis Set \verb#"SV (Dunning-Hay)"# (number of atoms 9) \newline
H Li Be B C N O F Ne
\item Basis Set \verb#"SVP (Dunning-Hay)"# (number of atoms 9) \newline
H Li Be B C N O F Ne
\item Basis Set \verb#"SVP + Diffuse (Dunning-Hay)"# (number of atoms 9) \newline
H Li Be B C N O F Ne
\item Basis Set \verb#"TZ (Dunning)"# (number of atoms 8) \newline
H Li B C N O F Ne
\item Basis Set \verb#"Chipman DZP + Diffuse"# (number of atoms 6) \newline
H B C N O F
\item Basis Set \verb#"DZ (Dunning)"# (number of atoms 13) \newline
H Li B C N O F Ne Al Si P S Cl
\item Basis Set \verb#"DZP (Dunning)"# (number of atoms 13) \newline
H Li B C N O F Ne Al Si P S Cl
\item Basis Set \verb#"DZP + Diffuse (Dunning)"# (number of atoms 7) \newline
H B C N O F Ne
\item Basis Set \verb#"cc-pVDZ"# (number of atoms 24) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pVTZ"# (number of atoms 24) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pVQZ"# (number of atoms 22) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se
\item Basis Set \verb#"cc-pV5Z"# (number of atoms 24) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pV6Z"# (number of atoms 14) \newline
H He B C N O F Ne Al Si P S Cl Ar
\item Basis Set \verb#"pV6Z"# (number of atoms 4) \newline
H C N O
\item Basis Set \verb#"cc-pVDZ(seg-opt)"# (number of atoms 24) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pVTZ(seg-opt)"# (number of atoms 24) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pVQZ(seg-opt)"# (number of atoms 4) \newline
H He C O
\item Basis Set \verb#"cc-pCVDZ"# (number of atoms 12) \newline
Li Be B C N O F Ne Na Mg Si Cl
\item Basis Set \verb#"cc-pCVTZ"# (number of atoms 13) \newline
Li Be B C N O F Ne Na Mg Si P Cl
\item Basis Set \verb#"cc-pCVQZ"# (number of atoms 13) \newline
Li Be B C N O F Ne Na Mg Si P Cl
\item Basis Set \verb#"cc-pCV5Z"# (number of atoms 8) \newline
B C N O F Ne Na Mg
\item Basis Set \verb#"cc-pCV6Z"# (number of atoms 1) \newline
O
\item Basis Set \verb#"aug-cc-pVDZ"# (number of atoms 24) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"aug-cc-pVTZ"# (number of atoms 23) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br
\item Basis Set \verb#"aug-cc-pVQZ"# (number of atoms 24) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"aug-cc-pV5Z"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"aug-cc-pV6Z"# (number of atoms 14) \newline
H He B C N O F Ne Al Si P S Cl Ar
\item Basis Set \verb#"aug-cc-pCVDZ"# (number of atoms 7) \newline
B C N O F Na Mg
\item Basis Set \verb#"aug-cc-pCVTZ"# (number of atoms 8) \newline
B C N O F Ne Na Mg
\item Basis Set \verb#"aug-cc-pCVQZ"# (number of atoms 6) \newline
B C N O F Ne
\item Basis Set \verb#"aug-cc-pCV5Z"# (number of atoms 5) \newline
B C N O F
\item Basis Set \verb#"d-aug-cc-pVDZ"# (number of atoms 8) \newline
H He B C N O F Ne
\item Basis Set \verb#"d-aug-cc-pVTZ"# (number of atoms 8) \newline
H He B C N O F Ne
\item Basis Set \verb#"d-aug-cc-pVQZ"# (number of atoms 8) \newline
H He B C N O F Ne
\item Basis Set \verb#"d-aug-cc-pV5Z"# (number of atoms 8) \newline
H He B C N O F Ne
\item Basis Set \verb#"d-aug-cc-pV6Z"# (number of atoms 5) \newline
H B C N O
\item Basis Set \verb#"cc-pV(D+d)Z"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"cc-pV(T+d)Z"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"cc-pV(Q+d)Z"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"cc-pV(5+d)Z"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"cc-pV(6+d)Z"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"aug-cc-pV(D+d)Z"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"aug-cc-pV(T+d)Z"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"aug-cc-pV(Q+d)Z"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"aug-cc-pV(5+d)Z"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"aug-cc-pV(6+d)Z"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"Feller Misc. CVDZ"# (number of atoms 1) \newline
K
\item Basis Set \verb#"Feller Misc. CVTZ"# (number of atoms 1) \newline
K
\item Basis Set \verb#"Feller Misc. CVQZ"# (number of atoms 1) \newline
K
\item Basis Set \verb#"GAMESS VTZ"# (number of atoms 16) \newline
H Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"GAMESS PVTZ"# (number of atoms 8) \newline
H Be B C N O F Ne
\item Basis Set \verb#"Partridge Uncontr. 1"# (number of atoms 36) \newline
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
\item Basis Set \verb#"Partridge Uncontr. 2"# (number of atoms 34) \newline
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
\item Basis Set \verb#"Partridge Uncontr. 3"# (number of atoms 28) \newline
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
\item Basis Set \verb#"Ahlrichs VDZ"# (number of atoms 36) \newline
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
\item Basis Set \verb#"Ahlrichs pVDZ"# (number of atoms 36) \newline
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
\item Basis Set \verb#"Ahlrichs VTZ"# (number of atoms 36) \newline
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
\item Basis Set \verb#"Ahlrichs TZV"# (number of atoms 34) \newline
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
\item Basis Set \verb#"Binning/Curtiss SV"# (number of atoms 6) \newline
Ga Ge As Se Br Kr
\item Basis Set \verb#"Binning/Curtiss VTZ"# (number of atoms 6) \newline
Ga Ge As Se Br Kr
\item Basis Set \verb#"Binning/Curtiss SVP"# (number of atoms 6) \newline
Ga Ge As Se Br Kr
\item Basis Set \verb#"Binning/Curtiss VTZP"# (number of atoms 6) \newline
Ga Ge As Se Br Kr
\item Basis Set \verb#"McLean/Chandler VTZ"# (number of atoms 8) \newline
Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"SV + Rydberg (Dunning-Hay)"# (number of atoms 9) \newline
H Li Be B C N O F Ne
\item Basis Set \verb#"SVP + Rydberg (Dunning-Hay)"# (number of atoms 9) \newline
H Li Be B C N O F Ne
\item Basis Set \verb#"SVP + Diffuse + Rydberg"# (number of atoms 9) \newline
H Li Be B C N O F Ne
\item Basis Set \verb#"DZ + Rydberg (Dunning)"# (number of atoms 12) \newline
H B C N O F Ne Al Si P S Cl
\item Basis Set \verb#"DZP + Rydberg (Dunning)"# (number of atoms 12) \newline
H B C N O F Ne Al Si P S Cl
\item Basis Set \verb#"DZ + Double Rydberg (Dunning-Hay)"# (number of atoms 12) \newline
H B C N O F Ne Al Si P S Cl
\item Basis Set \verb#"SV + Double Rydberg (Dunning-Hay)"# (number of atoms 9) \newline
H Li Be B C N O F Ne
\item Basis Set \verb#"Wachters+f"# (number of atoms 9) \newline
Sc Ti V Cr Mn Fe Co Ni Cu
\item Basis Set \verb#"Bauschlicher ANO"# (number of atoms 9) \newline
Sc Ti V Cr Mn Fe Co Ni Cu
\item Basis Set \verb#"NASA Ames ANO"# (number of atoms 12) \newline
H B C N O F Ne Al P Ti Fe Ni
\item Basis Set \verb#"NASA Ames cc-pVTZ"# (number of atoms 1) \newline
Ti
\item Basis Set \verb#"NASA Ames cc-pVQZ"# (number of atoms 1) \newline
Ti
\item Basis Set \verb#"NASA Ames cc-pV5Z"# (number of atoms 1) \newline
Ti
\item Basis Set \verb#"NASA Ames cc-pCVTZ"# (number of atoms 1) \newline
Ti
\item Basis Set \verb#"NASA Ames cc-pCVQZ"# (number of atoms 1) \newline
Ti
\item Basis Set \verb#"NASA Ames cc-pCV5Z"# (number of atoms 1) \newline
Ti
\item Basis Set \verb#"Sadlej pVTZ"# (number of atoms 19) \newline
H Li Be C N O F Na Mg Si P S Cl K Ca Br Rb Sr I
\item Basis Set \verb#"WTBS"# (number of atoms 84) \newline
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 Ce Pr Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir
Pt Au Hg Tl Pb Bi Po At Rn
\end{enumerate}
Resolution of Identity (RI) fitting basis sets:
\begin{enumerate}
\item Basis Set \verb#"cc-pVDZ-fit2-1"# (number of atoms 10) \newline
H He Li Be B C N O F Ne
\item Basis Set \verb#"cc-pVTZ-fit2-1"# (number of atoms 10) \newline
H He Li Be B C N O F Ne
\end{enumerate}
Density functional specific basis sets:
\begin{enumerate}
\item Basis Set \verb#"DZVP (DFT Orbital)"# (number of atoms 54) \newline
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
\item Basis Set \verb#"DZVP2 (DFT Orbital)"# (number of atoms 25) \newline
H He Li Be B C N O F Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn
\item Basis Set \verb#"TZVP (DFT Orbital)"# (number of atoms 11) \newline
H C N O F Al Si P S Cl Ar
\end{enumerate}
Density functional Coulomb and Exchange fitting basis sets:
\begin{enumerate}
\item Basis Set \verb#"DGauss A1 DFT Coulomb Fitting"# (number of atoms 54) \newline
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
\item Basis Set \verb#"DGauss A1 DFT Exchange Fitting"# (number of atoms 54) \newline
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
\item Basis Set \verb#"DGauss A2 DFT Coulomb Fitting"# (number of atoms 28) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co
Ni Cu Zn
\item Basis Set \verb#"DGauss A2 DFT Exchange Fitting"# (number of atoms 64) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co
Ni Cu Zn
\item Basis Set \verb#"Ahlrichs Coulomb Fitting"# (number of atoms 70) \newline
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 Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At
\item Basis Set \verb#"DeMon Coulomb Fitting"# (number of atoms 54) \newline
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
\end{enumerate}
Effective core potentials and their respective basis sets:
\begin{enumerate}
\item Basis Set \verb#"Hay-Wadt MB (n+1) ECP"# (number of atoms 32) \newline
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La
Ta W Re Os Ir Pt Au
\item ECP \verb#"Hay-Wadt MB (n+1) ECP"# (number of atoms 32) \newline
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La
Ta W Re Os Ir Pt Au
\item Basis Set \verb#"Hay-Wadt VDZ (n+1) ECP"# (number of atoms 32) \newline
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La
Ta W Re Os Ir Pt Au
\item ECP \verb#"Hay-Wadt VDZ (n+1) ECP"# (number of atoms 32) \newline
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La
Ta W Re Os Ir Pt Au
\item Basis Set \verb#"LANL2DZ ECP"# (number of atoms 67) \newline
H 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 U Np Pu
\item ECP \verb#"LANL2DZ ECP"# (number of atoms 58) \newline
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 U Np Pu
\item Basis Set \verb#"LANL2DZdp ECP"# (number of atoms 19) \newline
H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi
\item ECP \verb#"LANL2DZdp ECP"# (number of atoms 13) \newline
Si P S Cl Ge As Se Sn Sb Te I Pb Bi
\item Basis Set \verb#"SBKJC VDZ ECP"# (number of atoms 73) \newline
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 Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
\item ECP \verb#"SBKJC VDZ ECP"# (number of atoms 71) \newline
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 Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
\item Basis Set \verb#"CRENBL ECP"# (number of atoms 116) \newline
H 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 Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os
Ir Pt Au Hg Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No
Lr Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo
\item ECP \verb#"CRENBL ECP"# (number of atoms 115) \newline
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 Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir
Pt Au Hg Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo
\item Basis Set \verb#"CRENBS ECP"# (number of atoms 50) \newline
Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re
Os Ir Pt Au Hg Pb Bi Po At Rn Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo
\item ECP \verb#"CRENBS ECP"# (number of atoms 50) \newline
Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re
Os Ir Pt Au Hg Pb Bi Po At Rn Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo
\item Basis Set \verb#"Stuttgart RLC ECP"# (number of atoms 57) \newline
Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Zn Ga Ge As Se Br Kr
Rb Sr In Sn Sb Te I Xe Cs Ba Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm
Bk Cf Es Fm Md No Lr
\item ECP \verb#"Stuttgart RLC ECP"# (number of atoms 57) \newline
Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Zn Ga Ge As Se Br Kr
Rb Sr In Sn Sb Te I Xe Cs Ba Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm
Bk Cf Es Fm Md No Lr
\item Basis Set \verb#"Stuttgart RSC 1997 ECP"# (number of atoms 64) \newline
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Cs
Ba Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Hf Ta W Re Os Ir Pt Au Hg Ac Th
Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Db
\item ECP \verb#"Stuttgart RSC 1997 ECP"# (number of atoms 64) \newline
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Cs
Ba Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Hf Ta W Re Os Ir Pt Au Hg Ac Th
Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Db
\item Basis Set \verb#"Stuttgart RSC Segmented/ECP"# (number of atoms 15) \newline
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
\item ECP \verb#"Stuttgart RSC Segmented/ECP"# (number of atoms 15) \newline
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
\item Basis Set \verb#"Stuttgart RSC ANO/ECP"# (number of atoms 15) \newline
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
\item ECP \verb#"Stuttgart RSC ANO/ECP"# (number of atoms 15) \newline
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
\item Basis Set \verb#"SDB-cc-pVTZ"# (number of atoms 12) \newline
Ga Ge As Se Br Kr In Sn Sb Te I Xe
\item ECP \verb#"SDB-cc-pVTZ"# (number of atoms 12) \newline
Ga Ge As Se Br Kr In Sn Sb Te I Xe
\item Basis Set \verb#"SDB-cc-pVQZ"# (number of atoms 12) \newline
Ga Ge As Se Br Kr In Sn Sb Te I Xe
\item ECP \verb#"SDB-cc-pVQZ"# (number of atoms 12) \newline
Ga Ge As Se Br Kr In Sn Sb Te I Xe
\item Basis Set \verb#"SDB-aug-cc-pVTZ"# (number of atoms 10) \newline
Ga Ge As Se Br In Sn Sb Te I
\item ECP \verb#"SDB-aug-cc-pVTZ"# (number of atoms 30) \newline
Ga Ge As Se Br In Sn Sb Te I Ga Ge As Se Br
In Sn Sb Te I
\item Basis Set \verb#"SDB-aug-cc-pVQZ"# (number of atoms 10) \newline
Ga Ge As Se Br In Sn Sb Te I
\item ECP \verb#"SDB-aug-cc-pVQZ"# (number of atoms 10) \newline
Ga Ge As Se Br In Sn Sb Te I
\end{enumerate}
Douglas-Kroll (DK) all-electron basis sets:
\begin{enumerate}
\item Basis Set \verb#"cc-pVDZ DK"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pVTZ DK"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pVQZ DK"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pV5Z DK"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\end{enumerate}
Dyall's Modified Dirac (DmD) all-electron basis sets:
\begin{enumerate}
\item Basis Set \verb#"cc-pvdz fi sf fw"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvdz fi sf lc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvdz fi sf sc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvdz pt sf fw"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvdz pt sf lc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvdz pt sf sc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvtz fi sf fw"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvtz fi sf lc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvtz fi sf sc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvtz pt sf fw"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvtz pt sf lc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvtz pt sf sc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvqz fi sf fw"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvqz fi sf lc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvqz fi sf sc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvqz pt sf fw"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvqz pt sf lc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pvqz pt sf sc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pv5z fi sf fw"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pv5z fi sf lc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pv5z fi sf sc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pv5z pt sf fw"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pv5z pt sf lc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"cc-pv5z pt sf sc"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\end{enumerate}
Polarization functions:
\begin{enumerate}
\item Basis Set \verb#"STO-3G* Polarization"# (number of atoms 8) \newline
Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"3-21G* Polarization"# (number of atoms 8) \newline
Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"6-31G* Polarization"# (number of atoms 27) \newline
Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Co Ni
Cu Zn
\item Basis Set \verb#"6-31G** Polarization"# (number of atoms 29) \newline
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
Co Ni Cu Zn
\item Basis Set \verb#"6-311G* Polarization"# (number of atoms 23) \newline
Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
\item Basis Set \verb#"6-311G** Polarization"# (number of atoms 25) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
\item Basis Set \verb#"Pople (2d,2p) Polarization"# (number of atoms 26) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br
Kr
\item Basis Set \verb#"Pople (2df,2pd) Polarization"# (number of atoms 12) \newline
H He Li Be B C N O F Ne K Ca
\item Basis Set \verb#"Pople (3df,3pd) Polarization"# (number of atoms 18) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"HONDO7 Polarization"# (number of atoms 17) \newline
H He Be B C N O F Ne Na Mg Al Si P S Cl Ar
\item Basis Set \verb#"Huzinaga Polarization"# (number of atoms 22) \newline
K Ca Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Tl Pb Bi Po At Rn
\item Basis Set \verb#"DHMS Polarization"# (number of atoms 15) \newline
H He Li Be B C N O F Ne Al Si P S Cl
\item Basis Set \verb#"Binning-Curtiss (1d) Polarization"# (number of atoms 6) \newline
Ga Ge As Se Br Kr
\item Basis Set \verb#"Binning-Curtiss (df) Polarization"# (number of atoms 6) \newline
Ga Ge As Se Br Kr
\item Basis Set \verb#"Ahlrichs Polarization"# (number of atoms 36) \newline
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
\item Basis Set \verb#"Glendening Polarization"# (number of atoms 3) \newline
K Rb Cs
\item Basis Set \verb#"Blaudeau Polarization"# (number of atoms 2) \newline
K Ca
\item Basis Set \verb#"LANL2DZdp ECP Polarization"# (number of atoms 19) \newline
H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi
\item Basis Set \verb#"Dunning-Hay Rydberg"# (number of atoms 12) \newline
B C N O F Ne Al Si P S Cl Ar
\item Basis Set \verb#"Dunning-Hay Double Rydberg"# (number of atoms 12) \newline
B C N O F Ne Al Si P S Cl Ar
\end{enumerate}
Diffuse functions:
\begin{enumerate}
\item Basis Set \verb#"Pople-style Diffuse"# (number of atoms 19) \newline
H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
\item Basis Set \verb#"Dunning-Hay Diffuse"# (number of atoms 9) \newline
H Li Be B C N O F Ne
\item Basis Set \verb#"aug-cc-pVDZ Diffuse"# (number of atoms 24) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"aug-cc-pVTZ Diffuse"# (number of atoms 23) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br
\item Basis Set \verb#"aug-cc-pVQZ Diffuse"# (number of atoms 24) \newline
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"aug-cc-pV5Z Diffuse"# (number of atoms 20) \newline
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
\item Basis Set \verb#"aug-cc-pV6Z Diffuse"# (number of atoms 14) \newline
H He B C N O F Ne Al Si P S Cl Ar
\item Basis Set \verb#"d-aug-cc-pVDZ Diffuse"# (number of atoms 8) \newline
H He B C N O F Ne
\item Basis Set \verb#"d-aug-cc-pVTZ Diffuse"# (number of atoms 8) \newline
H He B C N O F Ne
\item Basis Set \verb#"d-aug-cc-pVQZ Diffuse"# (number of atoms 8) \newline
H He B C N O F Ne
\item Basis Set \verb#"d-aug-cc-pV5Z Diffuse"# (number of atoms 8) \newline
H He B C N O F Ne
\item Basis Set \verb#"d-aug-cc-pV6Z Diffuse"# (number of atoms 5) \newline
H B C N O
\item Basis Set \verb#"aug-cc-pV(D+d)Z Diffuse"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"aug-cc-pV(T+d)Z Diffuse"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"aug-cc-pV(Q+d)Z Diffuse"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"aug-cc-pV(5+d)Z Diffuse"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"aug-cc-pV(6+d)Z Diffuse"# (number of atoms 6) \newline
Al Si P S Cl Ar
\item Basis Set \verb#"SDB-aug-cc-pVTZ Diffuse"# (number of atoms 10) \newline
Ga Ge As Se Br In Sn Sb Te I
\item Basis Set \verb#"SDB-aug-cc-pVQZ Diffuse"# (number of atoms 10) \newline
Ga Ge As Se Br In Sn Sb Te I
\end{enumerate}
Core-valence functions:
\begin{enumerate}
\item Basis Set \verb#"Core/val. Functions (cc-pCVDZ)"# (number of atoms 12) \newline
Li Be B C N O F Ne Na Mg Si Cl
\item Basis Set \verb#"Core/val. Functions (cc-pCVTZ)"# (number of atoms 13) \newline
Li Be B C N O F Ne Na Mg Si P Cl
\item Basis Set \verb#"Core/val. Functions (cc-pCVQZ)"# (number of atoms 13) \newline
Li Be B C N O F Ne Na Mg Si P Cl
\item Basis Set \verb#"Core/val. Functions (cc-pCV5Z)"# (number of atoms 8) \newline
B C N O F Ne Na Mg
\item Basis Set \verb#"Core/val. Functions (cc-pCV6Z)"# (number of atoms 1) \newline
O
\end{enumerate}
\fussy
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