Warning

Only the calculation of the density is tested for open shell configurations (and relies on a correct .OCCUPATION). All other properties are only tested for closed shell systems and should not be trusted for open shell systems without a thorough testing.

**VISUAL

Sampling

.LIST

Calculate various densities in few points. Scalar and vector densities are written to the standard output file. Example (3 points; coordinates in bohr):

.LIST
 3
 1.0 0.0 0.0
 0.0 1.0 0.0
 0.0 0.0 1.0

.LINE

Calculate various densities along a line. Example (line connecting two points; 200 steps; coordinates in bohr):

.LINE
 0.0 0.0 0.0
 0.0 0.0 5.0
 200

Scalar and vector densities are written to files plot.line.scalar and plot.line.vector, respectively, and should be saved after calculation, e.g.

pam --get=plot.line.scalar ...

The first three columns of the output files gives the coordinates (x, y, z) of the point. It is then followed by one/three columns giving the value of the scalar/vector density in that point.

.RADIAL

Compute radial distributions

\[f(r) = \int_{0}^{2\pi}\int_{0}^{\pi}f(\mathbf{r})r^2\sin\theta d\theta d\phi\]

by performing Lebedev angular integration over a specified number of even-spaced radial shells out to some specified distance from a specified initial point. Example (coordinates and distance in bohr):

.RADIAL
0.0 0.0 0.0
10.0
200

The first line after the keyword specifies the initial point, here chosen to be the origin. The second and third line is the distance and step size, respectively. Scalar and vector densities are written to files plot.radial.scalar and plot.radial.vector, respectively, and should be saved after calculation, e.g.

pam --get=plot.radial.scalar ...

.2D

Calculate various densities in a plane. The plane is specified using 3 points that have to form a right angle. Example (coordinates in bohr):

.2D
 0.0  0.0  0.0     !origin
 0.0  0.0 10.0     !"right"
 200               !nr of points origin-"right"
 0.0 10.0  0.0     !"top"
 200               !nr of points origin-"top"

Scalar and vector densities are written to files plot.2d.scalar and plot.2d.vector, respectively, and should be saved after calculation, e.g.

pam --get=plot.2d.scalar ...

.2D_INT

Integrate various densities in a plane using Gauss-Lobatto quadrature. The plane is specified using 3 points that have to form a right angle. Example (coordinates in bohr):

.2D_INT
 0.0  0.0  0.0     !origin
 0.0  0.0 10.0     !"right"
 10                !nr of tiles to the "right"
 0.0 10.0  0.0     !"top"
 10                !nr of tiles to the "right"
 5                 !order of the Legendre polynomial for each tile

.3D

Calculate various densities in 3D and write to cube file format. Example (coordinates in bohr):

.3D
 40 40 40          ! 40 x 40 x 40 points

Scalar and vector densities are written to files plot.3d.scalar and plot.3d.vector, respectively, and should be saved after calculation, e.g.

pam --get=plot.3d.scalar ...

Scalar densities are also written to a Gaussian cube file plot.3d.cube.

.3DFAST

Fast evaluation of the molecular electrostatic potential. Example (coordinates in bohr):

.3DFAST
 40 40 40          ! 40 x 40 x 40 points

.3D_ADD

Add space around the cube file. Default (coordinates in bohr):

.3D_ADD
 4.0

.3D_IMP

Calculate various densities in 3D on an imported grid (does not have to be regular) Example:

.3D_IMP
 grid_file        ! a file with x,y,z-coordinates of grid points

.3D_INT

Integrate densities in 3D.

Modification of densities

.CARPOW

Scale densities by Cartesian product \(x^iy^jz^k\). The keyword is followed by three integers specifying the exponents \((i,j,k)\). Example:

.DENSITY
.CARPOW
1 0 0

is equivalent to the specification:

.EDIPX

.SCALE

Scale densities by a factor. Default:

.SCALE
 1.0

.DSCALE

Scale densities down by a factor. Default:

.DSCALE
 1.0

Densities

.DENSITY

Compute number density \(n(\mathbf{r})\) . Example (unperturbed density):

.DENSITY
 DFCOEF

Another example (perturbed density, first response vector):

.DENSITY
 PAMXVC 1

.ELF

Compute the electron localization function. Example:

.ELF
 DFCOEF

.GAMMA5

Compute the electron chirality density. Example:

.GAMMA5
 DFCOEF

.J

Compute the current density \(\mathbf{j}(\mathbf{r})=-e\psi_{i}^{\ast}c\boldsymbol{\alpha}\psi_{i}\). Example (use first response vector):

.J
 PAMXVC 1

.JDIA

Compute the nonrelativistic diamagnetic current density. Example:

.JDIA
 DFCOEF

.JX

Compute the x-component \(j_{x}(\mathbf{r})=-e\psi_{i}^{\ast}c\alpha_{x}\psi_{i}\) of the current density. Example (use first response vector):

.JX
 PAMXVC 1

.JY

Compute the y-component \(j_{y}(\mathbf{r})=-e\psi_{i}^{\ast}c\alpha_{y}\psi_{i}\) of the current density. Example (use first response vector):

.JY
 PAMXVC 1

.JZ

Compute the z-component \(j_{z}(\mathbf{r})=-e\psi_{i}^{\ast}c\alpha_{z}\psi_{i}\) of the current density. Example (use first response vector):

.JZ
 PAMXVC 1

.DIVJ

Compute the divergence of the current density. Example (use first response vector):

.DIVJ
 PAMXVC 1

.ROTJ

Compute the curl of the current density. Example (use first response vector):

.ROTJ
 PAMXVC 1

.BDIPX

Compute the x-component \(m^{[1]}_{x}(\mathbf{r})=-\frac{1}{2}(\mathbf{r}\times\mathbf{j})_{x}\) of the magnetic dipole operator. Example (use first response vector):

.BDIPX
 PAMXVC 1

.BDIPY

Compute the y-component \(m^{[1]}_{y}(\mathbf{r})=-\frac{1}{2}(\mathbf{r}\times\mathbf{j})_{y}\) of the magnetic dipole operator. Example (use first response vector):

.BDIPY
 PAMXVC 1

.BDIPZ

Compute the z-component \(m^{[1]}_{z}(\mathbf{r})=-\frac{1}{2}(\mathbf{r}\times\mathbf{j})_{z}\) of the magnetic dipole operator. Example (use first response vector):

.BDIPZ
 PAMXVC 1

.EDIPX

Compute the x-component \(Q^{[1]}_{x}(\mathbf{r})=xn(\mathbf{r})\) of the electric dipole.

.EDIPY

Compute the y-component \(Q^{[1]}_{y}(\mathbf{r})=yn(\mathbf{r})\) of the electric dipole.

.EDIPZ

Compute the z-component \(Q^{[1]}_{z}(\mathbf{r})=zn(\mathbf{r})\) of the electric dipole.

.ESP

Compute the electrostatic potential. Example:

.ESP
 DFCOEF

.ESPE

Compute the electronic part of the electrostatic potential.

.ESPN

Compute the nuclear part of the electrostatic potential.

.ESPRHO

Compute the electrostatic potential times density.

.ESPERHO

Compute the electronic part of the electrostatic potential times density.

.ESPNRHO

Compute the nuclear part of the electrostatic potential times density.

.NDIPX

Compute the NMR shielding density, with the “X”-component of the nuclear magnetic dipole moment and the selected component of the magnetically-induced current density (by the chosen record on PAMXVC file) as perturbing operators.

.NDIPY

Compute the NMR shielding density, with the “Y”-component of the nuclear magnetic dipole moment and the selected component of the magnetically-induced current density (by the chosen record on PAMXVC file) as perturbing operators.

.NDIPZ

Compute the NMR shielding density, with the “Z”-component of the nuclear magnetic dipole moment and the selected component of the magnetically-induced current density (by the chosen record on PAMXVC file) as perturbing operators.

.NICS

Compute the NMR shielding density in a selected point in space. Is used to calculate NICS. Example:

.NICS
 1.2 -1.0 2.0

will calculate the NMR shielding in point (1.2, -1.0, 2.0). This keyword can be used only with one of: NDIPX, NDIPY, NDIPZ keywords.

.READJB

Use the grid and the magnetically-induced current density (jB) from a file to calculate the jB-dependent densities, e.g. the NMR shielding density or the magnetizability density. Example:

.READJB
 file_name        ! a file with x,y,z-coordinates of grid points and jB vector field

.SMALLAO

Force evaluation of small component basis functions.

.OCCUPATION

Specify occupation of orbitals. Example (neon atom):

.OCCUPATION
 2
 1 1-2 1.0
 2 1-3 1.0

The first line after the keyword gives the number of subsequent lines to read. In each line, the first number is the fermion ircop. In molecules with inversion symmetry there are two fermion ircops: gerade (1) and ungerade (2). Otherwise there is a single fermion ircop (1). The specification of the fermion ircop is followed by the range of selected orbitals and their occupation. If a single orbital is specified a single number is given instead of the range.

Another example (water):

.OCCUPATION
 1
 1 1-5 1.0

Another example (nitrogen atom):

.OCCUPATION
 2
 1 1-2 1.0
 2 1-3 0.5

.LONDON

Activate LAO contribution. This keyword is followed by a letter “X”, “Y” or “Z” indicating the component of an external perturbing magnetic field. For example:

.LONDON
 X

.NONE

Select “none” connection when when plotting LAO perturbed densities.

.NODIRECT

Skip direct LAO contribution when plotting perturbed densities.

.NOREORTHO

Skip LAO reorthonormalization contribution when plotting perturbed densities.

.NOKAPPA

Skip orbital relaxation contribution when plotting perturbed densities.