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$STONE group (optional)
This group defines the expansion points for Stone's
distributed multipole analysis (DMA) of the electrostatic
potential.
The DMA takes the multipolar expansion of each overlap
charge density defined by two Gaussian primitives, and
translates it from the center of charge of the overlap
density to the nearest expansion point. Some references
for the method are
A.J.Stone Chem.Phys.Lett. 83, 233-239 (1981)
A.J.Stone, M.Alderton Mol.Phys. 56, 1047-1064(1985)
A.J.Stone J.Chem.Theory and Comput. 1, 1128-1132(2005)
The existence of $STONE input is what triggers the
analysis. The first set of lines must appear as the first
line after $STONE (enter a blank line if you make no
choice), then enter as many choices as you wish, in any
order, from the other sets.
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BIGEXP exponents larger than this are treated by
the original Stone expansion, and those
smaller by a numerical integration. The
default is 0.0, meaning no numerical grid.
The other parameters are meaningless if
BIGEXP remains zero.
NRAD number of radial grid points (default 100)
NANG number of angular grid points, choose one
of the Lebedev grid values (default 590)
SMOOTH degree of Becke smoothing (default=2)
SMRAD Radii choice, 0=constant, 1=Bragg-Slater,
which is the default.
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ATOM i name, where
ATOM is a keyword indicating that a particular
atom is selected as an expansion center.
i is the number of the atom
name is an optional name for the atom. If not
entered the name will be set to the name
used in the $DATA input.
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ATOMS is a keyword selecting all nuclei in the
molecule as expansion points. No other
input on the line is necessary.
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BONDS is a keyword selecting all bond midpoints
in the molecule as expansion points. No
other input on the line is necessary.
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BOND i j name, where
BOND is a keyword indicating that a bond mid-
point is selected as an expansion center.
i,j are the indices of the atoms defining the
bond, corresponding to two atoms in $DATA.
name an optional name for the bond midpoint.
If omitted, it is set to 'BOND'.
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CMASS is a keyword selecting the center of mass
as an expansion point. No other input on
the line is necessary.
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POINT x y z name, where
POINT is a keyword indicating that an arbitrary
point is selected as an expansion point.
x,y,z are the coordinates of the point, in Bohr.
name is an optional name for the expansion
point. If omitted, it is set to 'POINT'.
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While making the EFPs for QM/MM run, a single keyword
QMMMBUF is necessary. Adding additional keywords may lead
to meaningless results. The program will automatically
select atoms and bond midpoints which are outside the
buffer zone as the multipole expansion points.
QMMMBUF nmo, where
QMMMBUF is a keyword specifying the number of QM/MM
buffer molecular orbitals, which must be the
first NMO orbitals in the MO set. These
orbitals must be frozen in the buffer zone,
so this is useful only if $MOFRZ is given.
NMO is the number of buffer MO-s
(if NMO is omitted, it will be set to the
number of frozen MOs in $MOFRZ)
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The second and third moments on the printout can be
converted to Buckingham's tensors by formula 9 of
A.D.Buckingham, Quart.Rev. 13, 183-214 (1959)
These can in turn be converted to spherical tensors
by the formulae in the appendix of
S.L.Price, et al. Mol.Phys. 52, 987-1001 (1984)
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generated on 7/7/2017