40.3.3 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).

MEP-

Perform minimum energy path (MEP) search.

NMEP,npoints

Number of MEP points to find in MEP calculation.

For more information, please consult the MOLCAS manual.