CHARGE

CHARGE
	Appendix A. Keyword Reference

Name

CHARGE — Define the charge on the system (e.g. NH₄⁺, CHARGE=1).

Synopsis

 CHARGE=n

 CHARGE=-n

Description

The charge on a system can be defined using CHARGE=n. Note that if a sparkle is used, the charge keyword must be invoked to account for the charge on the sparkle. For example, to define of the charge on the phosphate ion, (PO₄)^3-, enter “CHARGE=-3” in the keyword line.

Abbreviation:

none

Requires:

none

Default value:

none


CHAIN		CHN