The CP2K project : input section RESP

Section RESP

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%RESP.

Requests a RESP fit of charges. The Hartree potential should match the one of an isolated system in those points of space that are used for fitting (i.e. isolated poisson solver, and big cells). All restraints are harmonic!. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

STRIDE
STRIDE 2 2 2
The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
This optional keyword expects a list of integers. Default value: 2 2 2
INTEGER_TOTAL_CHARGE
INTEGER_TOTAL_CHARGE TRUE
Forces the total charge to be integer
This optional keyword expects a logical. Default value: T
RESTRAIN_HEAVIES_TO_ZERO
RESTRAIN_HEAVIES_TO_ZERO FALSE
Restrain non-hydrogen atoms to zero.
This optional keyword expects a logical. Default value: T
RESTRAIN_HEAVIES_STRENGTH
RESTRAIN_HEAVIES_STRENGTH 0.0001
The strenght of the restraint on the heavy atoms
This optional keyword expects a real. Default value: 9.9999999999999995E-07
RMIN
RMIN 2.1
specifies the minimum distance a fit point is away from an atom.
This optional keyword expects a real. Default unit: [angstrom], default value: 2.1000000000000001E+00 angstrom
RMAX
RMAX 2.5
specifies the minimum distance a fit point is away from an atom.
This optional keyword expects a real. Default unit: [angstrom], default value: 2.5000000000000000E+00 angstrom


Back to the CP2K homepage or the latest version of this manual