Available options are:
Available suboptions are:
Available options are:
Available options are:
ahlrichs
only)
numpul
previous optimization cycles as specified
by modus
(see below).
SPMlt;g|g>; or
SPMlt;g|dq>; or
SPMlt;dq|dq>; defines the quantity to be minimized
(dq
= internal coordinate change).
SPMlt;g|dq>; or
SPMlt;dq|dq>;!)
pulay
is used in connection with a multidimensional
BFGS update for the hessian than the default is
real=0.0.
If
> -real
the pulay update for the geometry is expected to fail and
will be ignored.
For example:
thrbig
, it will limited to this value (default:
1000.0).
Available options are:
on
has
been set, relax will provide an initial force constant matrix
as specified by one of the possible initialization options as
described below and will store this matrix in data group
$forceapprox; after initialization relax resets
$forceinit to off
!
available suboptions are:
$intdef ... fdiag=..
)
$global ... fdiag=..
)
fdiag=..
' see descriptions of $intdef,
$global
$optimize internal
has been set: use its transform in internal coordinate space.
If large molecules are to be optimized, it may be necessary
(large core memory requirements!) to deactivate the numerical
evaluation of the derivative of the B-matrix with respect to
cartesian coordinates, which is needed to transform
H(cart)→H(int) exactly by specifying no dbdx
.
Available options are:
ftmp
allocated by relax can be placed
anywhere in your file systems instead of the working directory by
referencing its pathname in this data group as follows:
$scratch files relax ftmp path/file |