Command ExpOrb

Comand format

ExpOrb

This comand creates the radial and angular grids and expands the molecular orbitals.

Data records used

• EMax, the maximum value of the electron kinetic energy (in eV) to be considered.

Optional data records used

• RMax, maximum value of r (in Angstroms) in the radial grid. The default value is the distance of the atom furthest away from the center plus 6 Angstroms.
• HFacGauss, a real number that is used to generate the radial grid. The higher the value the more dense the grid will be around the nuclei. Default value is 10.0
• HFacWave, a real number that is used to generate the radial grid. The higher the value the more dense the grid will be between the nuclei and at larger R. Default value is 10.0
• MinExpFac, a real number that controls the effective exponent used to generate the grid near the nuclei. Default value is 300.
• MaxStep, a real number that controls the maximum step size in the inner region when the AsyPol data record is present. Default value is 0.02.
• LMaxI, the effective maximum l used in numerical integrations. Default value is 2 times LMax as read in using GetBlms.
• ExpOrbSel, optional, contains a range of orbital groups for the program ExpOrb to expand. If not present, then all orbital groups that have been created by Convert are expanded.
• WorkExp, parameter used to divide up the grid for the different processors. Default value is 1.5.
• GridFac, integer parameter that controls the grid density. Default value is 1.
• PCutRd, a cutoff parameter that determines the extent of the radial grid for high l. Default value is 1.0e-8.

Examples of use

• test01