Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
time-dependent_density_functional_theory [2021/05/03 15:31]
hesselmann [Excited state gradient calculations]
time-dependent_density_functional_theory [2022/04/08 15:44] (current)
hesselmann [Analysing the spectrum]
Line 145: Line 145:
 tddft,...; cube,<vecs.cube> tddft,...; cube,<vecs.cube>
 </code> </code>
-in which case for each excitation a Gaussian cube file is created which can be visualised with various external programs, e.g.,  [[http://jmol.sourceforge.net|JMol]]. +in which case for each excitation a Gaussian cube file is created which can be visualised with various external programs, e.g.,  [[http://jmol.sourceforge.net|JMol]]. Note that these two options currently are implemented only for closed-shell restricted calculations.
  
 For 'large' molecules one should be aware of the fact the TDDFT excitations can be strongly shifted compared to the experiment due to the charge transfer For 'large' molecules one should be aware of the fact the TDDFT excitations can be strongly shifted compared to the experiment due to the charge transfer