#1 Fri Jun 05, 2015 1:53 pm
Registered: Jun 2015
I am trying to learn about various CCSD methods, mainly for calculating ionization potential and electron affinity. I am reading the nice article:
Krylov, A. I. Annu. Rev. Phys. Chem. 2008, 59, 433–462.
One thing that is unclear to me is the difference between say for example a EOM-IP-CCSD calculation and just taking the CCSD energy difference from the neutral and cation states. Is it fair to think about as the difference between CCSD and EOM-CCSD similar to the difference between DFT and TD-DFT? From the practical perspective: Are there any benefits or drawbacks to using the EOM-CCSD formalism instead of the difference in energies for calculating IP and EA?
Any help is appreciated.