$STONE
$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
Stone, Chem.Phys.Lett. 83, 233 (1981)
Price and Stone, Chem.Phys.Lett. 98, 419 (1983)
Buckingham and Fowler, J.Chem.Phys. 79, 6426 (1983)
Stone and Alderton, Mol.Phys. 56, 1047 (1985)
The existence of a $STONE group in the input is what
triggers the analysis. Enter as many lines as you wish,
in any order, terminated by a $END record.
- 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.
- ATOMS
- is a keyword selecting all nuclei in the
molecule as expansion points. No other
input on the line is necessary.
- 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'.
- CMASS
- is a keyword selecting the center of mass
as an expansion point. No other input on
the line is necessary.
- 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'.
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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