mpqcsimp.dox

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

/** \page mpqcsimp Simple Input

The simple input format consists of keywords followed by a ":" followed by
a value.  The keywords are case sensitive.  The values might be modified by
options found in parenthesis.  For example, the following input performs an
optimization of water using density functional theory with the B3LYP
exchange-correlation functional:

<pre>
% B3LYP optimization of water
optimize: yes
method: KS (xc = B3LYP)
basis: 3-21G*
molecule:
    O    0.172   0.000   0.000
    H    0.745   0.000   0.754
    H    0.745   0.000  -0.754
</pre>

Comments begin with a <tt>%</tt> and continue to the end of the line.
Basis set names containing special characters, such as a space
or parentheses, must be quoted inside a pair of double quotes.
The accepted keywords are:

<dl>

<dt><tt>molecule</tt><dd> Gives the atoms types and coordinates.  The
  following options can be used

  <dl>
     <dt><tt>bohr</tt><dd> The coordinates are given in Bohr.
     <dt><tt>angstrom</tt><dd>  The coordinates are given in Angstroms.
     <dt><tt>charge</tt><dd>  This option can be given after an "element x y z"
                  quadruple.  This will override the charge on the
                  atom.  For example, <tt>(charge = 0)</tt> can be given
                  for the ghost atoms in a counterpoise correction
                  calculation.
  </dl>

<dt><tt>multiplicity</tt><dd> Gives the multiplicity of the molecule.  The
  default is <tt>1</tt>.

<dt><tt>optimize</tt><dd> If <tt>yes</tt>, then an optimization will be
  performed.  The default is <tt>no</tt>.  The following options can be
  given.

  <dl>
     <dt><tt>cartesian</tt><dd> Use Cartesian coordinates.
     <dt><tt>internal</tt><dd> Use internal coordinates.
     <dt><tt>redundant</tt><dd> Use redundant internal coordinates.
  </dl>

<dt><tt>gradient</tt><dd> If <tt>yes</tt>, then a gradient calculation will
  be performed.  The default is <tt>no</tt>.

<dt><tt>frequencies</tt><dd> If <tt>yes</tt>, then the frequencies will be
  obtained.  The default is <tt>no</tt>.

<dt><tt>charge</tt><dd> Specificies the charge on the molecule.  The
  default is <tt>0</tt>.

<dt><tt>method</tt><dd> Specifices the method.  There is no default and the
  possible values are:

   <dl>

     <dt><tt>HF</tt><dd> Hartree-Fock.  Unrestricted HF is used if
        <tt>multiplicity</tt> > 1
     <dt><tt>RHF</tt><dd> Restricted Hartree-Fock.
     <dt><tt>UHF</tt><dd> Unrestricted Hartree-Fock.
     <dt><tt>KS</tt><dd> Kohn-Sham.  Unrestricted KS is used if
        <tt>multiplicity</tt> > 1
     <dt><tt>RKS</tt><dd> Restricted Kohn-Sham.
     <dt><tt>UKS</tt><dd> Unrestricted Kohn-Sham.
     <dt><tt>MP2</tt><dd> Second order Moeller-Plesset perturbation theory.
                Only available for <tt>multiplicity</tt> = 1.
     <dt><tt>MP2-R12/A</tt><dd> The A version of MP2-R12.
                Only available for <tt>multiplicity</tt> = 1.
                An auxiliary basis should be specified.
                No gradient, optimization, or frequencies are possible.
     <dt><tt>MP2-R12/A'</tt><dd> The A' version of MP2-R12.
                Only available for <tt>multiplicity</tt> = 1.
                An auxiliary basis should be specified.
                No gradient, optimization, or frequencies are possible.
     <dt><tt>ZAPT2</tt><dd>  Z-averaged perturbation theory.
                Only available for <tt>multiplicity</tt> > 1.  No gradient,
                optimization, or frequencies are possible.
   </dl>

   The following options are valid with the <tt>KS</tt>, <tt>RKS</tt>, and
   <tt>UKS</tt> methods:

   <dl>
     <dt><tt>grid</tt><dd> Specifies the grid to be used for numerical
        integrations.  The following values can be given:
        <dl>
           <dt><tt>xcoarse</tt><dd>
           <dt><tt>coarse</tt><dd>
           <dt><tt>medium</tt><dd>
           <dt><tt>fine</tt><dd>
           <dt><tt>xfine</tt><dd>
           <dt><tt>ultrafine</tt><dd>
        </dl>
     <dt><tt>xc</tt><dd> Specifies the exchange-correlation functional.
        There is no default.  See the table in the StdDenFunctional
        class documentation for the possible values.
   </dl>

<dt><tt>basis</tt><dd> Specifies the basis set.  There is no default.  See
  the table in the GaussianBasisSet class documentation for the
  available basis sets.

<dt><tt>auxbasis</tt><dd> Specifies the auxiliary basis set for MP2-R12
  methods.  There is no default.  See the table in the GaussianBasisSet
  class documentation for the available basis sets.

<dt><tt>restart</tt><dd> Set to <tt>yes</tt> to restart an optimization.
  The default is <tt>no</tt>.

<dt><tt>checkpoint</tt><dd> Set to <tt>no</tt> to not save checkpoint files
  during an optimization.  The default is <tt>yes</tt>.

<dt><tt>symmetry</tt><dd> Specifices the Schoenflies symbol of the point
  group of the molecule.  The default is <tt>auto</tt>, which will cause to
  program to find the highest order Abelian subgroup of the molecule.

<dt><tt>docc</tt><dd> Gives the number of doubly occupied orbitals in each
  each irreducible representation in a parenthesized list.  The symmetry
  must be specified and not be <tt>auto</tt>.  The method must be
  restricted.

<dt><tt>socc</tt><dd> Gives the number of single occupied orbitals in each
  each irreducible representation in a parenthesized list.  The symmetry
  must be specified and not be <tt>auto</tt>.  The method must be
  restricted.

<dt><tt>alpha</tt><dd> Gives the number of alpha occupied orbitals in each
  each irreducible representation in a parenthesized list.  The symmetry
  must be specified and not be <tt>auto</tt>.  The method must be
  unrestricted.

<dt><tt>beta</tt><dd> Gives the number of beta occupied orbitals in each
  each irreducible representation in a parenthesized list.  The symmetry
  must be specified and not be <tt>auto</tt>.  The method must be
  unrestricted.

<dt><tt>frozen_docc</tt><dd> Gives the number of frozen core orbitals.  Can
  be either a single integer or a parenthesized list giving the frozen core
  orbitals in each irreducible representation.  In the latter case the
  symmetry must be given and not be <tt>auto</tt>.

<dt><tt>frozen_uocc</tt><dd> Gives the number of frozen virtual orbitals.
  Can be either a single integer or a parenthesized list giving the frozen
  virtual orbitals in each irreducible representation.  In the latter case
  the symmetry must be given and not be <tt>auto</tt>.

<dt><tt>memory</tt><dd> Gives a hint for the amount of memory in bytes that
  can be used.  This is typically a lower bound, more memory will be used
  in practice and the exact amount cannot be precisely controlled.  The
  format is a fixed or floating point number optionally followed (without
  spaces) by one of the following suffixes: KB, MB, GB, KIB, MIB, or GIB.

</dl>

*/