RESP

References: Golze2015

Requests a restrained electrostatic potential (RESP) fit of atomic charges. When using a periodic Poisson solver and a periodic cell, the periodic RESP routines are used. If the Hartree potential matches with the one of an isolated system (i.e. isolated Poisson solver and big, nonperiodic cells), the nonperiodic RESP routines are automatically used. All restraints are harmonic! [Edit on GitHub]

Subsections

• CONSTRAINT
• PRINT
• RESTRAINT
• SLAB_SAMPLING
• SPHERE_SAMPLING

Keywords

• INTEGER_TOTAL_CHARGE

• RESTRAIN_HEAVIES_STRENGTH

• RESTRAIN_HEAVIES_TO_ZERO

• STRIDE

• USE_REPEAT_METHOD

• WIDTH

Keyword descriptions

INTEGER_TOTAL_CHARGE

Type: logical
Default: T
Usage: INTEGER_TOTAL_CHARGE TRUE

Description: Forces the total charge to be integer

Mentions: ⭐RESP Charges

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RESTRAIN_HEAVIES_STRENGTH

Type: real
Default: 1.00000000E-006
Usage: RESTRAIN_HEAVIES_STRENGTH 0.0001

Description: If defined, enforce the restraint of non-hydrogen atoms to zero. Its value is the strength of the restraint on the heavy atoms.

Mentions: ⭐RESP Charges

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RESTRAIN_HEAVIES_TO_ZERO

Type: logical
Default: T
Lone keyword: T
Usage: RESTRAIN_HEAVIES_TO_ZERO FALSE

Description: Restrain non-hydrogen atoms to zero.

Mentions: ⭐RESP Charges

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STRIDE

Type: integer[ ]
Default: 2 2 2
Usage: STRIDE 2 2 2

Description: 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.

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USE_REPEAT_METHOD

Type: logical
Default: F
Lone keyword: T
Usage: USE_REPEAT_METHOD

Description: Fits the variance of the potential, i.e. the deviation from the mean value of the potential within the selected range. The evaluation of the potentials is still treated within the GPW approach as described in [Golze2015]. When used in conjunction with INTEGER_TOTAL_CHARGE = T and SPHERE_SAMPLING, the results will be very similar to the REPEAT charges given in [Campana2009]. In most cases switching on this option gives reasonable atomic charges without the need to define any restraints. Note that by switching on this option, RESTRAIN_HEAVIES_TO_ZERO will be switched off.

References: Campana2009

Mentions: ⭐RESP Charges

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WIDTH

Type: real
Default: 1.12490000E+001 [angstrom^-2]
Usage: WIDTH

Description: Specifies the value of the width of the Gaussian charge distribution carried by each atom. Needs only to be specified when using a periodic Poisson solver.

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