Keyword category:

Geometry Optimization

LINDH

LINDH — Use Lindh's method for initial guess for Hessian matrix.

Usage

LINDH

Description

LINDH forces the use of R. Lindh's method[37] for computing the initial guess of the Hessian matrix. This initial guess is needed for quasi-Newton optimizers (such as TRUSTE), CHN methods, and simulated annealing (ANNEAL, TSANNEAL, MANNEAL, and GANNEAL). If LINDH is not specified, a 2-body model is used by default to compute the initial Hessian matrix. Lindh's method is generally comparable to the 2-body model but may be slightly slower in some cases.

Abbreviation:

none

Requires:

none

Required by:

none

Implied by:

none

See also:

FORCE, NEWTON, and LTRD.


[37]   R. Lindh, A. Bernhardsson, G. Karlstrom, P-A. Malmqvist. Chem. Phys. Lett. 1995, 241, 423-428.