Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Half or full core-hole in density functional theory X-ray absorption
  spectrum calculations of water?   We analyze the performance of two different core-hole potentials in the
theoretical modeling of XAS of ice, liquid and gas phase water; the use of a
full core-hole (FCH) in the calculations, as suggested by Hetenyi et al. [J.
Chem. Phys. 120 (18), 8632 (2004)], gives poor agreement with experiment in
terms of intensity distribution as well as transition energies, while the half
core hole (HCH) potential, in the case of water, provides a better compromise
between initial and final state effects, leading to good agreement with the
experimental data.

17
The categories of this paper are: q-fin
29
The categories of this paper are: funct-an
11
The categories of this paper are: hep-lat
7
The categories of this paper are: hep-th
20
The categories of this paper are: acc-phys
33
The categories of this paper are: plasm-ph
1
The categories of this paper are: cs
37
The categories of this paper are: supr-con
9
The categories of this paper are: nlin
18
The categories of this paper are: econ
34
The categories of this paper are: chem-ph
24
The categories of this paper are: dg-ga
35
The categories of this paper are: mtrl-th
5
The categories of this paper are: gr-qc
16
The categories of this paper are: stat
8
The categories of this paper are: hep-ex