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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] |
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| tddft,...; cube,< | tddft,...; cube,< | ||
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| - | in which case for each excitation a Gaussian cube file is created which can be visualised with various external programs, e.g., [[http:// | + | in which case for each excitation a Gaussian cube file is created which can be visualised with various external programs, e.g., [[http:// |
| For ' | For ' | ||