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46.3.3 Additional options for SLAPAF

Some options can be passed to the SLAPAF program. Options are specified with SLOPT subdirective:

{opt;method=slnr;{slopt;opt1;opt2,par1,par2;opt3;...}}

The available options are

CART
Use eigenvectors of the approximate Hessian, expressed in cartesian coordinates, as the definition of internal coordinates;
NOMA
Don't impose any restrictions on the step size;
UORD
Order the gradients and displacement vectors according to Schlegel prior to the update of the Hessian. Default is no reordering;
HWRS
Use force field weighted internal coordinates (default);
RS-P
Activate RS-P-RFO as default for transition state search; default is RS-I-RFO;
NOHW
Use unweighted internal coordinates;
PRBM
Print B-matrix;
RTHR,Thra,Thrb,Thrt
Thresholds for redundant coordinate selection for bonds, bends and torsions, respectively. Default 0.2, 0.2, 0.2
MODE,index
Hessian vector index for mode following when calculating transition states.
FIND
Enable unconstrained optimization for constrained cases, when looking for transition states (see MOLCAS manual).
GNRM,thr
Threshold for FIND, default 0.2 (see MOLCAS manual).

For more information, please consult the MOLCAS manual.



Next: 46.4 Examples Up: 46.3 Using the SLAPAF Previous: 46.3.2 Defining internal coordinates   Contents   Index   PDF

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