Molecular Calculations

These functions are used for calculating various molecular functions, descriptors and voxel manipulation.

Most of these are used by the plotting methods automatically, use these methods only if you need to manipulate the functions.

Orbital Calculations

For orbital calculations, one needs to extract a molden file. This can be done in orca by using orca_2mkl.

calculate_AO	calculate all the atomic orbitals
calculate_MO	calculate all the molecular orbitals
calculate_MO_chosen	calculate one molecular orbitals
calculate_electron_density	calculate the electron density

TD-DFT Calculations

For TD-DFT calculations, the inputs needs to be an excited states calculation. More information can be found here.

calculate_transition_density

calculate all the transition densities

CDFT Descriptors

calculate_hardness	calculate the global hardness of the molecule
calculate_fukui_function	calculate the fukui function of the molecule
calculate_eigenmodes_linear_response_function	calculate only the eigenmodes of the linear response function
calculate_softness_kernel_eigenmodes	calculate only the eigenmodes of the softness kernel

Gaussian Atomic Orbitals

orbital_s	function for calculating s orbital
orbital_p	function for calculating p orbital
orbital_d	function for calculating d orbital
orbital_f	function for calculating f orbital
orbital_g	function for calculating g orbital