Usage via the Terminal

For an overview of all available features, a general help text can be called in the terminal by using the command:

$ orbkit -h

Note

ORBKIT creates a logfile (.oklog) containing all information printed during the calculation.

Input/Output

For the standard density calculation including all occupied molecular orbitals on the default grid, the following command must be entered in the console:

$ orbkit -i INPUT

The only option required by ORBKIT is the definition of the input file with -i INPUT. Unless otherwise stated, ORBKIT assumes a Molden input file (--itype=molden) and an HDF5 file as output type (--otype=h5). As output name (-o OUTPUTNAME) it assumes the base name of INPUT. The file extension of the output is automatically added by the program. In order to produce different output types within one run, multiple calls of the option --otype=OTYPE are possible.

The available input file types (--itype=ITYPE) are molden (default), aomix (AOMix file), gamess (GAMESS-US output file), gaussian.log (GAUSSIAN output file), gaussian.fchk (GAUSSIAN formatted checkpoint file), wfn and wfx files.

You can choose between standard Gaussian cube files (--otype=cb), HDF5 files (--otype=h5), or ZIBAmira Mesh files (--otype=am). Additionally, ORBKIT can directly create ready to use VMD scripts (--otype=vmd) and ZIBAmira (--otype=hx) networks for the easy depiction in VMD and ZIBAmira, respectively. While a VMD script is a plain text script based on Gaussian cube files, the ZIBAmira network uses ZIBAmira Mesh files and a simple ZIBAmira colormap file as input data.

The Gaussian cube file (file extension: .cb) is a plain text file containing the important informations of the calculation. For large systems, the cube file requires a lot of space on the hard drive and is very time-consuming.

In contrast, the HDF5 file format (file extension: .h5) which is a hierarchical data format can store and organize large amounts of numerical data. More informations about this file format can be found at:

http://en.wikipedia.org/wiki/Hierarchical_Data_Format

Another advantage of this file format is the easy readability with Matlab, Python and many other languages. Example files for loading HDF5 files with Matlab or Python are available in our program package (examples/HDF5_Examples). With the JAVA program, HDFVIEW, the user can easily load and read the HDF5 files.

The last available plain text data format are the ZIBAmira Mesh files. Those can be directly opened in ZIBAmira.

If you want to simply visualize the data created by ORBKIT, you can also use a simple Mayavi interface (--otype=mayavi). Here, no data will be saved to disc, if no other output type is specified.

Hint

If you want to use ORBKIT for visualization, you may want to read the Quick Start Guide.

Grid Related Options

There are two ways to specify the grid when calling ORBKIT via the Terminal. On the one hand, you can adapt the grid to the molecular geometry:

$ orbkit -i INPUT --adjust_grid=D X

Here, ORBKIT creates a grid with a grid spacing of X a₀ and the size of the molecule plus D a₀ in each direction.

On the other hand, you can modify the grid via an external plain text file (GRID_FILE):

$ orbkit -i INPUT --grid=GRID_FILE

This file can have two possible formats. It can be represented either by the boundary conditions of an equidistant rectangular grid (regular grid) or by a list of data points (vector grid):

regular grid	vector grid
# Regular Grid Example File # Format: # x xmin xmax Nx # y ymin ymax Ny # z zmin zmax Nz x -5 5 101 y -2 2 51 z 0 0 1	# Vectorized Grid Example File # The header 'x y z' is mandatory! x y z -5 -5 0 -4 -5 0 -3 -5 0 0 0 0 2 -1e-1 9.78

Note

A # at the beginning of a line implicates a comment line.

ORBKIT performs all computations internally on a vector grid. For this purpose it converts a regular grid beforehand to a vector grid. After the computation the original grid is recreated.

By default, ORBKIT the 1-dimensional vector grids into 1-dimensional slices of equal length. The atomic orbitals, the molecular orbitals, and the density are calculated for each slice separately. At the end of the calculation, the data is reassembled and stored in an output file. This enables an easy parallelization and requires a smaller amount of RAM.

The length of the 1-dimensional slices can be set with

$ orbkit -i INPUT --slice_length=1e4

In the default setting, ORBKIT performs the density calculation by starting only one subprocess. The number of subprocesses, which are distributed over the existing CPUs, can be modified with the subsequent command:

$ orbkit -i INPUT --numproc=4

Molecular Orbital Selection

ORBKIT is capable of calculating a selected set of molecular orbitals. This set can be specified either inline or by using an external file.

You can use the MOLPRO-like nomenclature, e.g., 3.1 for the third orbital in symmetry one, or you choose it by the index within the input file (counting from one!).

Hint

For Gaussian and Gamess-US, the symmetry labels are used, e.g., 3.A1 for the third orbital in symmetry A1.

Note

For unrestricted calculations, the symmetry labels are extended by _a for alpha and by _b for beta molecular orbitals, e.g., 3.A1_b.

In the latter case, you can additionally use the keywords homo (highest occupied molecular orbital) and lumo (lowest unoccupied molecular orbital), and you can select a range of orbitals, e.g., --calc_mo=1:homo-1, which evokes the computation of the molecular orbitals 1, 2, 3, …, and homo-2.

	MOLPRO-like Nomenclature	Index within the Input File
Inline	$ orbkit -i INP --calc_mo=1.1,1.3 Hint: Multiple calls are possible.	$ orbkit -i INP --calc_mo=3:lumo+3,1 Hint: Multiple calls are possible.
Ext. File	$ orbkit -i INP --calc_mo=MO_LIST MO_LIST: 1.1 2.1 1.3 1.1 4.1 4.1 2.3 2.1	$ orbkit -i INP --calc_mo=MO_LIST MO_LIST: 1 2 3 5 4 homo lumo+2:lumo+4

The computation and storage of all molecular orbitals can be called by

$ orbkit -i INPUT --calc_mo=all_mo

One special capability of ORBKIT is the computation of the density with a selected set of molecular orbitals.

$ orbkit -i INPUT --mo_set=MO_SET

The selection of molecular orbitals can be accomplished in the same manner as described above for --calc_mo. Although for --mo_set, each line in the external file or each call of --mo_set corresponds to one density calculation.

Derivative Calculation

ORBKIT can compute analytical spatial derivatives up to second order with respect to \(x\), \(y\), or \(z\) for the atomic and molecular orbitals, as well as for the electron density. For instance, a derivative of the density with respect to \(x\) can be invoked as follows:

$ orbkit -i INPUT --drv=x

Multiple calls of the option --drv=DRV are possible.

For second derivatives, you can specify the respective combinations, e.g., ‘xx’ or ‘yz’.

The computation of the laplacian, i.e., \(\nabla^2 \rho = \nabla^2_x \rho + \nabla^2_y \rho + \nabla^2_z \rho\), can be invoked by

$ orbkit -i INPUT --laplacian

Spin-Density

For unrestricted calculations, the spin density and related quantities (e.g. derivatives) may be calculated by

$ orbkit -i INPUT --spin=alpha

for alpha spin density and by

$ orbkit -i INPUT --spin=beta

for beta spin density.

Note

The usage of the --spin= keyword omits the reading of the molecular orbitals of the other spin.

Additional Options

In the following, two additional features are highlighted. On the one hand, the atom-projected electron density can be computed by

$ orbkit -i INPUT --atom_projected_density=INDEX

which is the integrand of the Mulliken charges, and on the other hand, ORBKIT is capable of calculating the molecular orbital transition electronic flux density (components x, y, and z) between the orbitals I and J:

$ orbkit -i INPUT --mo_tefd=I J --drv=x --drv=y --drv=z

In order to compute and store all atomic orbitals or a derivative thereof, you can call

$ orbkit -i INPUT --calc_ao

Here, the calculation of only one derivative at once is possible.