Keyword VISUALIZATION

This keyword activates interfaces to the visualization programs MOLDEN [271], MOLEKEL [272], and XAIM [273].
Options:
MOLDEN / MOLEKEL / WFN

	MOLDEN		The MOLDEN interface is activated. The MOLDEN input is written to the file deMon.mol. This is the default.
	MOLEKEL		The MOLEKEL interface is activated. The MOLEKEL input is written to the file deMon.mkl.
	WFN		The XAIM interface is activated. A WFN input is written to the file deMon.wfn.

XYZ / OPT / MD / FULL / OFF

	XYZ		Only the molecular structures and energies of each optimization step are written to the deMon.mol file. This is the default if the options MOLDEN, MOLEKEL, or WFN are omitted.
	OPT		The molecular structures as well as the forces and step sizes of each optimization step are written to the deMon.mol file. This option triggers the MOLDEN interface.
	MD		The structures and energies of MD steps defined by the step interval option INT of the DYNAMICS keyword (4.7.1) are written to the deMon.mol file.
	FULL		A full MOLDEN, MOLEKEL, or WFN input is written. This is the default if the option MOLDEN, MOLEKEL, or WFN is set.
	OFF		The visualization interface is switched off.

E=POTENTIAL / E=KINETIC / E=TOTAL / E=SYSTEM

	E=POTENTIAL		The potential energy is written to the deMon.mol file if the MD option is activated. This is the default.
	E=KINETIC		The kinetic energy is written to the deMon.mol file if the MD option is activated.
	E=TOTAL		The total energy is written to the deMon.mol file if the MD option is activated.
	E=SYSTEM		The system energy is written to the deMon.mol file if the MD option is activated. Only meaningful with the Nose-Hoover thermostat.

Description:
The options MOLDEN, MOLEKEL, and WFN are mutually exclusive. They activate the writing of the interface files deMon.mol, deMon.mkl, and deMon.wfn. With the options XYZ, OPT, MD, and FULL the output data are selected. By default, a MOLDEN interface file that contains only structural data and energies (XYZ option) is written. The option OFF of the VISUALIZATION keyword suppresses this output. Note that for large systems, the FULL option of the VISUALIZATION keyword produces very large interface files. We recommend use of the VU interface for the visualization of molecular fields of large systems (see PLOT and ISOSURFACE keywords below). In case of a frequency analysis the FULL option is activated automatically in order to animate the normal modes. With the MD option, a deMon.mol file is generated that contains energies and structures along the calculated trajectory. The step size for these snapshots is set by the INT option of the DYNAMICS keyword (see 4.7.1). The MD energy is selected by the E=POTENTIAL, E=KINETIC, E=TOTAL, and E=SYSTEM options. The deMon.wfn file contains molecular orbital information in terms of the primitive basis. This file format is used by several external programs for the topological analysis of molecular fields. For the deMon2k internal topological analysis modules see the keywords TOPOLOGY (4.10.2) and CPSEARCH (4.10.4).