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<TITLE>A. Standard Basis Sets</TITLE>
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<B> Previous:</B> <A NAME="tex2html1806"
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HREF="node40.html">38. Acknowledgments</A>
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  <B> <A NAME="tex2html1814"
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HREF="node2.html">Contents</A></B>
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<H1><A NAME="SECTION004100000000000000000">
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A. Standard Basis Sets</A>
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</H1>
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<A NAME="sec:knownbasis"></A>
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<P>
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Basis sets and effective core potentials were obtained (1/1/2002) from
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the Extensible Computational Chemistry Environment (ECCE) Basis Set
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Database, as developed and distributed by the Molecular Science
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Computing Facility, Environmental and Molecular Sciences Laboratory
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which is part of the Pacific Northwest National Laboratory, P.O. Box
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999, Richland, Washington 99352, USA, and is funded by the
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U.S. Department of Energy. The Pacific Northwest National Laboratory
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is a multi-program laboratory operated by Battelle Memorial Institute
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for the U.S. Department of Energy under contract DE-AC06-76RLO.
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Contact David Feller (<code>df_feller@pnl.gov</code>) or Deborah Gracio
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(<code>gracio@pnl.gov</code>) for further information.
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<P>
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The names in the NWChem library are consistent with those in the ECCE
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database and thus may include spaces. The standard NWChem input
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routines require that strings including spaces are enclosed in
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quotation marks (<code>"..."</code>) or that blanks are escaped with a
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backslash. As a convenience, basis set names may also have the blanks
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replaced with underscores. Thus, the following all yield the same
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basis set for oxygen
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<PRE>
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oxygen library "DZP + Diffuse (Dunning)"
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oxygen library DZP\ +\ Diffuse\ (Dunning)
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oxygen library DZP_+_Diffuse_(Dunning)
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</PRE>
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<P>
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Case may be ignored when specifying basis set names, but otherwise
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names should be specified exactly as provided below. A good method is
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just to cut/paste from the WWW pages since they were generated
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electronically from the library source.
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<P>
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Errors found in the basis set library of NWChem version 4.4 have been corrected in
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the current library of NWChem version 4.6. The changes are listed below:
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<P>
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<OL>
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<LI>Basis Set <code>"Stuttgart RLC ECP"</code> <BR>
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Element: I <BR>
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Effective core potential has been changed and now conforms to the published from by Bergner et al. (Mol. Phys. 1993).
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<P>
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</LI>
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</OL>
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<P>
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Errors found in the basis set library of NWChem version 4.0 have been corrected in
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the current library of NWChem version 4.1. The changes are listed below:
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<P>
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<OL>
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<LI>Basis Set <code>"aug-cc-pVTZ"</code> <BR>
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Element: Br <BR>
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Correction of the diffuse s-exponent from 0.041601 to 0.045593.
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<P>
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</LI>
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<LI>Basis Set <code>"cc-pV5Z"</code> <BR>
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Element: Ar <BR>
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Questionable contraction coefficients were replaced with HF AO's.
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<P>
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</LI>
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<LI>Basis Set <code>"Stuttgart RSC 1997 ECP"</code> <BR>
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Element: Ba <BR>
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This basis was called Stuttgart RSC ECP in version 4.0.
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The 4th s- and p-primitive are now uncontracted.
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<P>
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</LI>
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<LI>ECP <code>"LANL2DZ ECP"</code> <BR>
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Element: K and Ca <BR>
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The ECP was defined with a core of 18 electrons, inconsistent with the other
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elements in this series (3d has 10 electron core). The ECP has been replaced
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with the Hay-Wadt ECP used in Hay-Wadt VDZ.
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<P>
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</LI>
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</OL>
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<P>
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IMPORTANT NOTE:
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The Stuttgart basis set and ECP developers have recently developed a new set of
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Stuttgart RSC ECP's for the Lanthanide series of elements. This new set is
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now called "Stuttgart RSC ECP", while the previous, and most widely used,
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set has been renamed to "Stuttgart RSC 1997 ECP" in both the EMSL Basis Set
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library and in the NWChem basis set library.
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<P>
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Relativistic contractions of standard basis sets for use in the Douglas-Kroll
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and Dyall-modified-Dirac method have also been included in the library. These
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are identified by tags following the standard basis set name. <BR>
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<P>
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For the Douglas-Kroll method the tag <code>dk</code> should be specified:
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<P>
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<PRE>
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oxygen library cc-pVDZ_DK
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</PRE>
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<P>
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For the Dyall-modified-Dirac (DMD) method three tags should be specified. The
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first is a tag for the nuclear model, which can be <code>pt</code> or <code>fi</code> for
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a point or a finite Gaussian model (see Section<A HREF="node8.html#sec:geom">6</A>). The second
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is a tag for the relativistic Hamiltonian: <code>sf</code> is for the spin-free
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modified Dirac Hamiltonian. The third tags the component type, <code>fw</code> for
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the atomic FW transformed large component, <code>lc</code> for the large component
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and <code>sc</code> for the small component:
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<PRE>
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oxygen library cc-pvdz_pt_sf_fw
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oxygen library cc-pvdz_pt_sf_lc
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</PRE>
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Basis sets which are available with either the DmD or DK contractions are
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indicated in the list below. Additional DmD basis sets are available in the
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directory <code>nwchem/contrib/basissets/Dyall_DMD</code>.
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<P>
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Here is a list of known all-electron non-relativistic, DK and DmD basis sets,
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effective core potentials with their respective basis sets, fitting basis sets,
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and Polarization, Diffuse and Core-valence sets of functions,
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along with the elements included for each. Additional information about each
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basis set in the NWChem library can be obtained from the online
|
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<A NAME="tex2html99"
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HREF="/forms/basisform.html">EMSL Gaussian Basis Set library</A>.
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<P>
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Standard all-electron basis sets:
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<P>
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<OL>
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<LI>Basis Set <code>"STO-2G"</code> (number of atoms 21) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sr
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<P>
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</LI>
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<LI>Basis Set <code>"STO-3G"</code> (number of atoms 53) <BR>
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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
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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
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Sb Te I
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<P>
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</LI>
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<LI>Basis Set <code>"STO-6G"</code> (number of atoms 36) <BR>
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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
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Fe Co Ni Cu Zn Ga Ge As Se Br Kr
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<P>
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</LI>
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<LI>Basis Set <code>"STO-3G*"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"3-21G"</code> (number of atoms 55) <BR>
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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
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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
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Sb Te I Xe Cs
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<P>
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</LI>
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<LI>Basis Set <code>"3-21++G"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"3-21G*"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"3-21++G*"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"3-21GSP"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"4-22GSP"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"4-31G"</code> (number of atoms 13) <BR>
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H He Li Be B C N O F Ne P S Cl
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<P>
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</LI>
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<LI>Basis Set <code>"6-31G"</code> (number of atoms 30) <BR>
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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
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Fe Co Ni Cu Zn
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<P>
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</LI>
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<LI>Basis Set <code>"6-31G*"</code> (number of atoms 30) <BR>
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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
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Fe Co Ni Cu Zn
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<P>
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</LI>
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<LI>Basis Set <code>"6-31G**"</code> (number of atoms 30) <BR>
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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
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Fe Co Ni Cu Zn
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<P>
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</LI>
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<LI>Basis Set <code>"6-31++G"</code> (number of atoms 20) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
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<P>
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</LI>
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<LI>Basis Set <code>"6-31++G*"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"6-31++G**"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"6-31+G*"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"6-31G(3df,3pd)"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"6-31G-Blaudeau"</code> (number of atoms 2) <BR>
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K Ca
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<P>
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</LI>
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<LI>Basis Set <code>"6-31G*-Blaudeau"</code> (number of atoms 2) <BR>
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K Ca
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<P>
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</LI>
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<LI>Basis Set <code>"6-311G"</code> (number of atoms 25) <BR>
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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
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<P>
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</LI>
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<LI>Basis Set <code>"6-311G*"</code> (number of atoms 25) <BR>
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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
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<P>
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</LI>
|
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<LI>Basis Set <code>"6-311G**"</code> (number of atoms 25) <BR>
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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
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<P>
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</LI>
|
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<LI>Basis Set <code>"6-311++G**"</code> (number of atoms 10) <BR>
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H He Li Be B C N O F Ne
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<P>
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</LI>
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<LI>Basis Set <code>"6-311++G(2d,2p)"</code> (number of atoms 20) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
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<P>
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</LI>
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<LI>Basis Set <code>"6-311G(2df,2pd)"</code> (number of atoms 12) <BR>
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H He Li Be B C N O F Ne K Ca
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<P>
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</LI>
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<LI>Basis Set <code>"6-311+G*"</code> (number of atoms 10) <BR>
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H He Li Be B C N O F Ne
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<P>
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</LI>
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<LI>Basis Set <code>"6-311++G(3df,3pd)"</code> (number of atoms 18) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
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<P>
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</LI>
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<LI>Basis Set <code>"MINI (Huzinaga)"</code> (number of atoms 20) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
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<P>
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</LI>
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<LI>Basis Set <code>"MINI (Scaled)"</code> (number of atoms 20) <BR>
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
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<P>
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</LI>
|
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<LI>Basis Set <code>"MIDI (Huzinaga)"</code> (number of atoms 19) <BR>
|
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H He Li Be B C N O F Ne Na Al Si P S Cl Ar K Cs
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|
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<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"MIDI!"</code> (number of atoms 11) <BR>
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H C N O F Si P S Cl Br I
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<P>
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|
</LI>
|
|
<LI>Basis Set <code>"SV (Dunning-Hay)"</code> (number of atoms 9) <BR>
|
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H Li Be B C N O F Ne
|
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<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SVP (Dunning-Hay)"</code> (number of atoms 9) <BR>
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H Li Be B C N O F Ne
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<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SVP + Diffuse (Dunning-Hay)"</code> (number of atoms 9) <BR>
|
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H Li Be B C N O F Ne
|
|
|
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<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"TZ (Dunning)"</code> (number of atoms 8) <BR>
|
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H Li B C N O F Ne
|
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<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Chipman DZP + Diffuse"</code> (number of atoms 6) <BR>
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H B C N O F
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<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"DZ (Dunning)"</code> (number of atoms 13) <BR>
|
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H Li B C N O F Ne Al Si P S Cl
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<P>
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</LI>
|
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<LI>Basis Set <code>"DZP (Dunning)"</code> (number of atoms 13) <BR>
|
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H Li B C N O F Ne Al Si P S Cl
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|
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<P>
|
|
</LI>
|
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<LI>Basis Set <code>"DZP + Diffuse (Dunning)"</code> (number of atoms 7) <BR>
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H B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pVDZ"</code> (number of atoms 24) <BR>
|
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
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<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pVTZ"</code> (number of atoms 24) <BR>
|
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
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|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pVQZ"</code> (number of atoms 22) <BR>
|
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se
|
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<P>
|
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</LI>
|
|
<LI>Basis Set <code>"cc-pV5Z"</code> (number of atoms 24) <BR>
|
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H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
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|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pV6Z"</code> (number of atoms 14) <BR>
|
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H He B C N O F Ne Al Si P S Cl Ar
|
|
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|
<P>
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|
</LI>
|
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<LI>Basis Set <code>"pV6Z"</code> (number of atoms 4) <BR>
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H C N O
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|
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|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pVDZ(seg-opt)"</code> (number of atoms 24) <BR>
|
|
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pVTZ(seg-opt)"</code> (number of atoms 24) <BR>
|
|
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
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</LI>
|
|
<LI>Basis Set <code>"cc-pVQZ(seg-opt)"</code> (number of atoms 4) <BR>
|
|
H He C O
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pCVDZ"</code> (number of atoms 12) <BR>
|
|
Li Be B C N O F Ne Na Mg Si Cl
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pCVTZ"</code> (number of atoms 13) <BR>
|
|
Li Be B C N O F Ne Na Mg Si P Cl
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pCVQZ"</code> (number of atoms 13) <BR>
|
|
Li Be B C N O F Ne Na Mg Si P Cl
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pCV5Z"</code> (number of atoms 8) <BR>
|
|
B C N O F Ne Na Mg
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pCV6Z"</code> (number of atoms 1) <BR>
|
|
O
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pVDZ"</code> (number of atoms 24) <BR>
|
|
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pVTZ"</code> (number of atoms 23) <BR>
|
|
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pVQZ"</code> (number of atoms 24) <BR>
|
|
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV5Z"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV6Z"</code> (number of atoms 14) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pCVDZ"</code> (number of atoms 7) <BR>
|
|
B C N O F Na Mg
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pCVTZ"</code> (number of atoms 8) <BR>
|
|
B C N O F Ne Na Mg
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pCVQZ"</code> (number of atoms 6) <BR>
|
|
B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pCV5Z"</code> (number of atoms 5) <BR>
|
|
B C N O F
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"d-aug-cc-pVDZ"</code> (number of atoms 8) <BR>
|
|
H He B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"d-aug-cc-pVTZ"</code> (number of atoms 8) <BR>
|
|
H He B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"d-aug-cc-pVQZ"</code> (number of atoms 8) <BR>
|
|
H He B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"d-aug-cc-pV5Z"</code> (number of atoms 8) <BR>
|
|
H He B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"d-aug-cc-pV6Z"</code> (number of atoms 5) <BR>
|
|
H B C N O
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pV(D+d)Z"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pV(T+d)Z"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pV(Q+d)Z"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pV(5+d)Z"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pV(6+d)Z"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV(D+d)Z"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV(T+d)Z"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV(Q+d)Z"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV(5+d)Z"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV(6+d)Z"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Feller Misc. CVDZ"</code> (number of atoms 1) <BR>
|
|
K
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Feller Misc. CVTZ"</code> (number of atoms 1) <BR>
|
|
K
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Feller Misc. CVQZ"</code> (number of atoms 1) <BR>
|
|
K
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"GAMESS VTZ"</code> (number of atoms 16) <BR>
|
|
H Be B C N O F Ne Na Mg Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"GAMESS PVTZ"</code> (number of atoms 8) <BR>
|
|
H Be B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Partridge Uncontr. 1"</code> (number of atoms 36) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Partridge Uncontr. 2"</code> (number of atoms 34) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Partridge Uncontr. 3"</code> (number of atoms 28) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Ahlrichs VDZ"</code> (number of atoms 36) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Ahlrichs pVDZ"</code> (number of atoms 36) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Ahlrichs VTZ"</code> (number of atoms 36) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Ahlrichs TZV"</code> (number of atoms 34) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Binning/Curtiss SV"</code> (number of atoms 6) <BR>
|
|
Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Binning/Curtiss VTZ"</code> (number of atoms 6) <BR>
|
|
Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Binning/Curtiss SVP"</code> (number of atoms 6) <BR>
|
|
Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Binning/Curtiss VTZP"</code> (number of atoms 6) <BR>
|
|
Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"McLean/Chandler VTZ"</code> (number of atoms 8) <BR>
|
|
Na Mg Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SV + Rydberg (Dunning-Hay)"</code> (number of atoms 9) <BR>
|
|
H Li Be B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SVP + Rydberg (Dunning-Hay)"</code> (number of atoms 9) <BR>
|
|
H Li Be B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SVP + Diffuse + Rydberg"</code> (number of atoms 9) <BR>
|
|
H Li Be B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"DZ + Rydberg (Dunning)"</code> (number of atoms 12) <BR>
|
|
H B C N O F Ne Al Si P S Cl
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"DZP + Rydberg (Dunning)"</code> (number of atoms 12) <BR>
|
|
H B C N O F Ne Al Si P S Cl
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"DZ + Double Rydberg (Dunning-Hay)"</code> (number of atoms 12) <BR>
|
|
H B C N O F Ne Al Si P S Cl
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SV + Double Rydberg (Dunning-Hay)"</code> (number of atoms 9) <BR>
|
|
H Li Be B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Wachters+f"</code> (number of atoms 9) <BR>
|
|
Sc Ti V Cr Mn Fe Co Ni Cu
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Bauschlicher ANO"</code> (number of atoms 9) <BR>
|
|
Sc Ti V Cr Mn Fe Co Ni Cu
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"NASA Ames ANO"</code> (number of atoms 12) <BR>
|
|
H B C N O F Ne Al P Ti Fe Ni
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"NASA Ames cc-pVTZ"</code> (number of atoms 1) <BR>
|
|
Ti
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"NASA Ames cc-pVQZ"</code> (number of atoms 1) <BR>
|
|
Ti
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"NASA Ames cc-pV5Z"</code> (number of atoms 1) <BR>
|
|
Ti
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"NASA Ames cc-pCVTZ"</code> (number of atoms 1) <BR>
|
|
Ti
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"NASA Ames cc-pCVQZ"</code> (number of atoms 1) <BR>
|
|
Ti
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"NASA Ames cc-pCV5Z"</code> (number of atoms 1) <BR>
|
|
Ti
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Sadlej pVTZ"</code> (number of atoms 19) <BR>
|
|
H Li Be C N O F Na Mg Si P S Cl K Ca Br Rb Sr I
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"WTBS"</code> (number of atoms 84) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
</OL>
|
|
|
|
<P>
|
|
Resolution of Identity (RI) fitting basis sets:
|
|
|
|
<P>
|
|
|
|
<OL>
|
|
<LI>Basis Set <code>"cc-pVDZ-fit2-1"</code> (number of atoms 10) <BR>
|
|
H He Li Be B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pVTZ-fit2-1"</code> (number of atoms 10) <BR>
|
|
H He Li Be B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
</OL>
|
|
|
|
<P>
|
|
Density functional specific basis sets:
|
|
|
|
<P>
|
|
|
|
<OL>
|
|
<LI>Basis Set <code>"DZVP (DFT Orbital)"</code> (number of atoms 54) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"DZVP2 (DFT Orbital)"</code> (number of atoms 25) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"TZVP (DFT Orbital)"</code> (number of atoms 11) <BR>
|
|
H C N O F Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
</OL>
|
|
|
|
<P>
|
|
Density functional Coulomb and Exchange fitting basis sets:
|
|
|
|
<P>
|
|
|
|
<OL>
|
|
<LI>Basis Set <code>"DGauss A1 DFT Coulomb Fitting"</code> (number of atoms 54) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"DGauss A1 DFT Exchange Fitting"</code> (number of atoms 54) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"DGauss A2 DFT Coulomb Fitting"</code> (number of atoms 28) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"DGauss A2 DFT Exchange Fitting"</code> (number of atoms 64) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Ahlrichs Coulomb Fitting"</code> (number of atoms 70) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"DeMon Coulomb Fitting"</code> (number of atoms 54) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
</OL>
|
|
|
|
<P>
|
|
Effective core potentials and their respective basis sets:
|
|
|
|
<P>
|
|
|
|
<OL>
|
|
<LI>Basis Set <code>"Hay-Wadt MB (n+1) ECP"</code> (number of atoms 32) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"Hay-Wadt MB (n+1) ECP"</code> (number of atoms 32) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Hay-Wadt VDZ (n+1) ECP"</code> (number of atoms 32) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"Hay-Wadt VDZ (n+1) ECP"</code> (number of atoms 32) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"LANL2DZ ECP"</code> (number of atoms 67) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"LANL2DZ ECP"</code> (number of atoms 58) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"LANL2DZdp ECP"</code> (number of atoms 19) <BR>
|
|
H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"LANL2DZdp ECP"</code> (number of atoms 13) <BR>
|
|
Si P S Cl Ge As Se Sn Sb Te I Pb Bi
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SBKJC VDZ ECP"</code> (number of atoms 73) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"SBKJC VDZ ECP"</code> (number of atoms 71) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"CRENBL ECP"</code> (number of atoms 116) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"CRENBL ECP"</code> (number of atoms 115) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"CRENBS ECP"</code> (number of atoms 50) <BR>
|
|
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
|
|
</LI>
|
|
<LI>ECP <code>"CRENBS ECP"</code> (number of atoms 50) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Stuttgart RLC ECP"</code> (number of atoms 57) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"Stuttgart RLC ECP"</code> (number of atoms 57) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Stuttgart RSC 1997 ECP"</code> (number of atoms 64) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"Stuttgart RSC 1997 ECP"</code> (number of atoms 64) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Stuttgart RSC Segmented/ECP"</code> (number of atoms 15) <BR>
|
|
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"Stuttgart RSC Segmented/ECP"</code> (number of atoms 15) <BR>
|
|
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Stuttgart RSC ANO/ECP"</code> (number of atoms 15) <BR>
|
|
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"Stuttgart RSC ANO/ECP"</code> (number of atoms 15) <BR>
|
|
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SDB-cc-pVTZ"</code> (number of atoms 12) <BR>
|
|
Ga Ge As Se Br Kr In Sn Sb Te I Xe
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"SDB-cc-pVTZ"</code> (number of atoms 12) <BR>
|
|
Ga Ge As Se Br Kr In Sn Sb Te I Xe
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SDB-cc-pVQZ"</code> (number of atoms 12) <BR>
|
|
Ga Ge As Se Br Kr In Sn Sb Te I Xe
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"SDB-cc-pVQZ"</code> (number of atoms 12) <BR>
|
|
Ga Ge As Se Br Kr In Sn Sb Te I Xe
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SDB-aug-cc-pVTZ"</code> (number of atoms 10) <BR>
|
|
Ga Ge As Se Br In Sn Sb Te I
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"SDB-aug-cc-pVTZ"</code> (number of atoms 30) <BR>
|
|
Ga Ge As Se Br In Sn Sb Te I Ga Ge As Se Br
|
|
In Sn Sb Te I
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SDB-aug-cc-pVQZ"</code> (number of atoms 10) <BR>
|
|
Ga Ge As Se Br In Sn Sb Te I
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>ECP <code>"SDB-aug-cc-pVQZ"</code> (number of atoms 10) <BR>
|
|
Ga Ge As Se Br In Sn Sb Te I
|
|
|
|
<P>
|
|
</LI>
|
|
</OL>
|
|
|
|
<P>
|
|
Douglas-Kroll (DK) all-electron basis sets:
|
|
|
|
<P>
|
|
|
|
<OL>
|
|
<LI>Basis Set <code>"cc-pVDZ DK"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pVTZ DK"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pVQZ DK"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pV5Z DK"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
</OL>
|
|
|
|
<P>
|
|
Dyall's Modified Dirac (DmD) all-electron basis sets:
|
|
|
|
<P>
|
|
|
|
<OL>
|
|
<LI>Basis Set <code>"cc-pvdz fi sf fw"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvdz fi sf lc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvdz fi sf sc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvdz pt sf fw"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvdz pt sf lc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvdz pt sf sc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvtz fi sf fw"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvtz fi sf lc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvtz fi sf sc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvtz pt sf fw"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvtz pt sf lc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvtz pt sf sc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvqz fi sf fw"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvqz fi sf lc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvqz fi sf sc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvqz pt sf fw"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvqz pt sf lc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pvqz pt sf sc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pv5z fi sf fw"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pv5z fi sf lc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pv5z fi sf sc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pv5z pt sf fw"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pv5z pt sf lc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"cc-pv5z pt sf sc"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
</OL>
|
|
|
|
<P>
|
|
Polarization functions:
|
|
|
|
<P>
|
|
|
|
<OL>
|
|
<LI>Basis Set <code>"STO-3G* Polarization"</code> (number of atoms 8) <BR>
|
|
Na Mg Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"3-21G* Polarization"</code> (number of atoms 8) <BR>
|
|
Na Mg Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"6-31G* Polarization"</code> (number of atoms 27) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"6-31G** Polarization"</code> (number of atoms 29) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"6-311G* Polarization"</code> (number of atoms 23) <BR>
|
|
Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"6-311G** Polarization"</code> (number of atoms 25) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Pople (2d,2p) Polarization"</code> (number of atoms 26) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Pople (2df,2pd) Polarization"</code> (number of atoms 12) <BR>
|
|
H He Li Be B C N O F Ne K Ca
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Pople (3df,3pd) Polarization"</code> (number of atoms 18) <BR>
|
|
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"HONDO7 Polarization"</code> (number of atoms 17) <BR>
|
|
H He Be B C N O F Ne Na Mg Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Huzinaga Polarization"</code> (number of atoms 22) <BR>
|
|
K Ca Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Tl Pb Bi Po At Rn
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"DHMS Polarization"</code> (number of atoms 15) <BR>
|
|
H He Li Be B C N O F Ne Al Si P S Cl
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Binning-Curtiss (1d) Polarization"</code> (number of atoms 6) <BR>
|
|
Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Binning-Curtiss (df) Polarization"</code> (number of atoms 6) <BR>
|
|
Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Ahlrichs Polarization"</code> (number of atoms 36) <BR>
|
|
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
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Glendening Polarization"</code> (number of atoms 3) <BR>
|
|
K Rb Cs
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Blaudeau Polarization"</code> (number of atoms 2) <BR>
|
|
K Ca
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"LANL2DZdp ECP Polarization"</code> (number of atoms 19) <BR>
|
|
H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Dunning-Hay Rydberg"</code> (number of atoms 12) <BR>
|
|
B C N O F Ne Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Dunning-Hay Double Rydberg"</code> (number of atoms 12) <BR>
|
|
B C N O F Ne Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
</OL>
|
|
|
|
<P>
|
|
Diffuse functions:
|
|
|
|
<P>
|
|
|
|
<OL>
|
|
<LI>Basis Set <code>"Pople-style Diffuse"</code> (number of atoms 19) <BR>
|
|
H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Dunning-Hay Diffuse"</code> (number of atoms 9) <BR>
|
|
H Li Be B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pVDZ Diffuse"</code> (number of atoms 24) <BR>
|
|
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pVTZ Diffuse"</code> (number of atoms 23) <BR>
|
|
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pVQZ Diffuse"</code> (number of atoms 24) <BR>
|
|
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV5Z Diffuse"</code> (number of atoms 20) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV6Z Diffuse"</code> (number of atoms 14) <BR>
|
|
H He B C N O F Ne Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"d-aug-cc-pVDZ Diffuse"</code> (number of atoms 8) <BR>
|
|
H He B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"d-aug-cc-pVTZ Diffuse"</code> (number of atoms 8) <BR>
|
|
H He B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"d-aug-cc-pVQZ Diffuse"</code> (number of atoms 8) <BR>
|
|
H He B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"d-aug-cc-pV5Z Diffuse"</code> (number of atoms 8) <BR>
|
|
H He B C N O F Ne
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"d-aug-cc-pV6Z Diffuse"</code> (number of atoms 5) <BR>
|
|
H B C N O
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV(D+d)Z Diffuse"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV(T+d)Z Diffuse"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV(Q+d)Z Diffuse"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV(5+d)Z Diffuse"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"aug-cc-pV(6+d)Z Diffuse"</code> (number of atoms 6) <BR>
|
|
Al Si P S Cl Ar
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SDB-aug-cc-pVTZ Diffuse"</code> (number of atoms 10) <BR>
|
|
Ga Ge As Se Br In Sn Sb Te I
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"SDB-aug-cc-pVQZ Diffuse"</code> (number of atoms 10) <BR>
|
|
Ga Ge As Se Br In Sn Sb Te I
|
|
|
|
<P>
|
|
</LI>
|
|
</OL>
|
|
|
|
<P>
|
|
Core-valence functions:
|
|
|
|
<P>
|
|
|
|
<OL>
|
|
<LI>Basis Set <code>"Core/val. Functions (cc-pCVDZ)"</code> (number of atoms 12) <BR>
|
|
Li Be B C N O F Ne Na Mg Si Cl
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Core/val. Functions (cc-pCVTZ)"</code> (number of atoms 13) <BR>
|
|
Li Be B C N O F Ne Na Mg Si P Cl
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Core/val. Functions (cc-pCVQZ)"</code> (number of atoms 13) <BR>
|
|
Li Be B C N O F Ne Na Mg Si P Cl
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Core/val. Functions (cc-pCV5Z)"</code> (number of atoms 8) <BR>
|
|
B C N O F Ne Na Mg
|
|
|
|
<P>
|
|
</LI>
|
|
<LI>Basis Set <code>"Core/val. Functions (cc-pCV6Z)"</code> (number of atoms 1) <BR>
|
|
O
|
|
|
|
<P>
|
|
</LI>
|
|
</OL>
|
|
|
|
<P>
|
|
|
|
<P>
|
|
|
|
<P>
|
|
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<ADDRESS>
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Edoardo Apra
|
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2004-05-25
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</ADDRESS>
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