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relaxed/unrelaxed density excited state properties

sanya
sanya@photonics.ru


Dear All,

When calculating excited state properties, such as dipole moments etc., some programs give "relaxed density excited state properties", while others give "unrelaxed density excited state properties". What is the difference between them? As far as I understand, Firefly calculates properties using unrelaxed density (at least, in TDHF and TDDFT). Is it correct to compare, say, dipole moments calculated using relaxed and unrelaxed densities calculated by different programs (with the same functional and basis set, of course)?


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