[Wien] dipole transition matrix element

/listinfo/wien -- Huolin Xin, PhD Candidate Muller Group Cornell University http://xinhuolin.web.officelive.com/default.aspx Tel: 607-339-7656 Email: hx35 at cornell.edu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] High Temperature DFT

Hi Debo, You can do DFT at zero temperature and then include phonon and electronic entropy. Basically, you get the ground state energy for zero temperature and then calculate the free energy at high temperature. Huolin 2009/10/12 Debojyoti Mukherjee debojyoti.kunal at gmail.com: Dear User, I