A very quick overview of a thorny subject:

By "DFT" is generally meant "solving the Kohn-Sham effective single-particle equations" (But it need not be! See Capelle's "Birds eye view"). This in principle allows you to access the total energy and the electron (+spin) density plus anything directly derived from those quantities. This includes:

* Structural (including elastic) properties.

* Vibrational properties.

* Magnetic and electrical polarization.

* Various response functions and spectroscopies based on the above properties.

* ...

These properties would in principle be available directly and exactly if we knew the exact exchange-correlation (XC) functional. Our XC approximations are usually good enough to provide these with reasonable accuracy.

Electronic spectroscopies, like the ones you list are in principle NOT directly available from the KS equations, since these do not describe quasiparticles, but merely some auxiliary mathematical quantities. BUT: in practice we may often interpret the KS eigenvalues as eigenstates of the electronic many-body system (again, see Capelle for the limits of this approximation). This approximation typically gives good descriptions of the occupied and unoccupied states separately and would give you, for example:

* Effective masses.

* The shape of optical spectra.

* XPS

* On the whole, the spectra of metals often come out well, at least in the absence of nasty correlation effects.

* ... lots of other stuff.

The point where "normal" DFT tend to go wrong is in the gap between occupied and unoccupied states, which will give you the wrong band gap, which in turn will introduce other problems (like the absolute position of the absorption edge of your optical spectrum). BUT: There are a number of approaches for tackling this problem, most notably:

* Hybrid functionals, which mix in some amount of exact exchange.

* The GW approximation, in which solves quasiparticle equations corresponding to a given KS solution.

In short, there is very little that you cannot calculate, but depending on your needs it may be tricky and/or computationally expensive, especially if you want to be predictive.

http://arxiv.org/abs/cond-mat/0211443

Hi,

What kind of properties you want to calculate exactly. Once if you have a list we can easily predict it can be done or not. But as things go one can do Nbo analysis, energy gap identification, entropy, specific heat, rotational constants, some thermodynamical properties, lewis and non lewis energies, charges within the atoms, electronic excitation energies, chemical shifts of nmr, symmetry of the system, global minimum energy, etc., If you have anything specific inform us let me check whether it can be done or not

best wishes...

A very quick overview of a thorny subject:

By "DFT" is generally meant "solving the Kohn-Sham effective single-particle equations" (But it need not be! See Capelle's "Birds eye view"). This in principle allows you to access the total energy and the electron (+spin) density plus anything directly derived from those quantities. This includes:

* Structural (including elastic) properties.

* Vibrational properties.

* Magnetic and electrical polarization.

* Various response functions and spectroscopies based on the above properties.

* ...

These properties would in principle be available directly and exactly if we knew the exact exchange-correlation (XC) functional. Our XC approximations are usually good enough to provide these with reasonable accuracy.

Electronic spectroscopies, like the ones you list are in principle NOT directly available from the KS equations, since these do not describe quasiparticles, but merely some auxiliary mathematical quantities. BUT: in practice we may often interpret the KS eigenvalues as eigenstates of the electronic many-body system (again, see Capelle for the limits of this approximation). This approximation typically gives good descriptions of the occupied and unoccupied states separately and would give you, for example:

* Effective masses.

* The shape of optical spectra.

* XPS

* On the whole, the spectra of metals often come out well, at least in the absence of nasty correlation effects.

* ... lots of other stuff.

The point where "normal" DFT tend to go wrong is in the gap between occupied and unoccupied states, which will give you the wrong band gap, which in turn will introduce other problems (like the absolute position of the absorption edge of your optical spectrum). BUT: There are a number of approaches for tackling this problem, most notably:

* Hybrid functionals, which mix in some amount of exact exchange.

* The GW approximation, in which solves quasiparticle equations corresponding to a given KS solution.

In short, there is very little that you cannot calculate, but depending on your needs it may be tricky and/or computationally expensive, especially if you want to be predictive.

http://arxiv.org/abs/cond-mat/0211443

In the case of finite system DFT can provide a reasonable estimation

of quasiparticle energy gap by means of calculation of ionization potential and electron affinity

What Properties do you want to calculate? 

Raman, infrared, UV-visible, nuclear magnetic resonance...etc. Nearly most molecular or solid state experimental properties can be calculated using DFT.

In addition to the above comments, you can get the Flourescence Spectrum. The ionization potential and electron affinity are calculated with the negative, positive and neutral energy too. DFT is good to get band gap in solid state, but not in organic molecules, but it is accepted.

Best Regards

There are specialized DFT codes to simulate X-ray spectra (XAS, XES, RIXS). A good overview is given in the book  of F. M. F. de Groot and A. Kotani  "Core Level Spectroscopies of Solids" ( Taylor & Francis, New York, 2008).

a good overview is given in the book of R. Martin "electronic struture"

In addition to what is already been posted. It is depends on which code you are using (VASP, Abinit, ATK, Siesta...) However, a good description of physical properties that can be determined from DFT can be found the quantumwise website (http://quantumwise.com/products/atk).