Hello,
I was wodering if it is possible to print out the kinetic energy of the ground state and excited states within a EE-EOM-CCSD calculation.
Calling the CC_EOM_PROP = TRUE option only prints transition moments.
Thank you in advance
This quantity is not currently computed or printed by Q-Chem, but it is easy to evaluate along with other properties such as the dipole moment. Could you please elaborate in what context it is useful to have the correlated kinetic energy?
Thank you for your response.
So, although 1-body quantities, such as the Ek (or the dipole moment), could be easily calculated, there is currently no built-in function that allows to print them. And one will have to dig into the code to write such function.
Via the Virial theorem, it is possible to relate the expectation value of the kinetic energy to the expectation value of the total potential energy of the system. We are interested in the difference of such expectation values (difference between GS and ES kinetic energy).
We seek to use these quantities as constrains for minimization problems.