1
$\begingroup$

Currently I am doing TD-DFT calculations in Gaussian and want to calculate transition dipole moment for $S_1$ transition manually. However, I do not manage to retrieve molecular orbital coefficients for the excited states in Gaussian, just the ground state with population keyword and a few hours of search through the Internet hasn't helped to move forward. Is it possible to do that and if it is possible, how to achieve that? And just to make sure that I understand the output corrently: the molecular orbital coefficients are given in their casual forms (like $c_1, c_2, etc.$), not a square modulus of them?

Thanks in advance for your help!

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.