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50.5 Options

SPLITTING
runs the tunnelling splitting calculation instead of a rate calculation. The default is False.
INPUT=filename
file containing initial instanton geometry in format described in section 50.3. The default is initial.xyz.
OUTPUT=filename
file containing final instanton geometry in format described in section 50.3. The default is final.xyz.
REACTANT=value
value of potential (in $E_\mathrm{h}$) of reactant states used to scale the instanton action in a rate calculation only. The default is 0.
MAXIT=integer
maximum number of optimization cycles. The default is 50.
GRADIENT=value
required accuracy of the optimized ring-polymer gradient. The default is $ 3 \cdot 10^{-4}$.
STEPMAX=value
maximum allowed step (in bohr) in the quasi-Newton instanton optimization. Attempted steps larger than this are scaled down. The default is $0\cdot3$ $a_0$.
MSAVE=integer
number of gradients saved from previous iterations used in the L-BFGS optimization. The default is 3.
READ
Reads initial (pre-optimized) Hessian from file $TMPDIR/instanton.hess, which is automatically created from the final geometry of the previous run, instead of calling beadfreq2. The default is False.
READ
Uses a banded-matrix eigensolver in the quasi-Newton optimization. The default is False.



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molpro@molpro.net 2018-04-21