STEPHESS

STEPHESS
	Appendix A. Keyword Reference

Name

STEPHESS — Specify step size in numerical differentiation of Hessian.

Synopsis

 STEPHESS=n.n

Description

The step size used in computing the Hessian by finite differences on gradients is chosen automatically by default. STEPHESS overrides this default and specifies the differentiation step size as n.n Angstroms. Recommended values for STEPHESS range from 1 × 10^-2 to 1 × 10^-5.

Abbreviation:

none

Requires:

none

Default value:

none

See also:

FORCE, HESSEI, HESSIAN2, HESSIAN4.

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STEPCV		STO3G