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Types of internal coordinates for the definition of m

The matrix m is assumed to be a diagonal matrix. For each type of coordinate a different value for the force constants mii can be read in. Types of coordinates are:
stre
bond stretch (default: 0.5)
invr
inverse bond stretch (default: 0.5)
bend
bond angle (default: 0.2)
outp
Out of plane angle (default: 0.2)
tors
dihedral or ``torsional'' angle (default: 0.2)

linc
Special angle coordinate for collinear chains, bending of the chain a-b-c in the plane of b-c-d (default: 0.2)
linp
bending of the chain a-b-c perpendicular to the plane of b-c-d
(default: 0.2)
wstr
stretch of a ``weak'' bond, i.e. the bond is assumed to have a very low force constant, e.g. a ``hydrogen bond'' or a ``van der Waals bond''
(default: 0.05)
winv
inverse stretch of a weak bond (default: 0.05)

wbnd
bond angle involving at least one weak bond (default: 0.02)
wout
Out of plane angle for weak bonds (default: 0.02)

wtor
dihedral angle for weak bonds (default: 0.02)

wlnc
linc coordinate for weak bonds (default: 0.02)

wlnp
linp coordinate for weak bonds (default: 0.02)


next up previous contents index
Next: Keywords for Module Uff Up: Keywords for redundant internal Previous: Keywords for redundant internal   Contents   Index
TURBOMOLE 15888