3.3 Outputting all properties at a point (1)

Input coordinate of a point or index of an atom, then values of all real space functions supported by Multiwfn at the point or corresponding nuclear position will be printed on screen, as well as each component of gradient and Hessian matrix of the specified function (default is electron density). If the specified function is electron, Multiwfn also outputs stress tensor, its eigenvalues and eigenvectors, as well as stress tensor stiffness and stress tensor polarizability.

The function to be studied can be specified by f?, for example f9 select ELF, which is real space function 9. You can input allf to list all available functions. The orbital of which the wavefunction value will be outputted can be selected by command o?, for example o4 choose the 4th orbital.

If the input file merely contains atom coordinates (such as pdb file), then only limited functions based on electron density will be outputted, the electron density used is promolecular density constructed from fitted free atom density, see the introduction of real space function 14 in Section 2.6.

If input d, value of a real space function at a given point can be decomposed into orbital contributions. The contribution from orbital i is evaluated as follows: First set occupation number of all orbitals to zero except for orbital i, and then calculate real space function as usual. Note that sum of contribution of all orbitals may be different to the result when all orbitals are simultaneously into account, since many real space functions contain nonlinear operators, such as ELF.

Electrostatic potential is the most expensive one among all of the real space functions supported by Multiwfn. If you are not interested in it, you can set "ishowptESP" parameter in settings.ini to 0 to skip calculation of electrostatic potential.

Information needed

GTFs (depending on the choice of real space function), atom coordinates