Keywords

Here is the list of keywords that can be used to modify the input file "deMon.inp".

Keep in mind that each line should look like :

MAINKEYWORD SUBKEYWORD1 SUBKEYWORD2 ...

You can find below the list of the mainkeywords; the associated subkeywords are found by clicking on each given mainkeyword.

The order of keywords doesn't matter except for the last keyword which must be GEOMETRY followed by the list of atoms and coordinates.

Pdf version of the keywords can be downloaded from here

GENERAL MOLECULAR INPUT

• GEOMETRY
• QUATERNION
• MOLECULES
• CHARGE
• MULTIPLICITY

POTENTIAL :

• DFTB
• PARAM

PROPERTIES :

• DIPOLE
• FREQUENCY

OPTIMIZATION :

• OPTIMIZATION

MOLECULAR DYNAMICS :

• MDYNAMICS
• TIMESTEP
• MDSTEPS
• CONSERVE
• MDCONSTRAINTS
• MDBATH
• MDTEMP
• CARPAR
• PARATEMP

MONTE CARLO :

• MONTECARLO
• MCTEMP

OUTPUT :

• PRINT