Kinetic and potential energy from quantum chemistry methods

[Benjamin Kincaid]

Hello,

As a brand new user of NWChem migrating from Molpro, I was surprised to see that the kinetic energy is not displayed by default when calculating the energy of a system. My question is how does one get the kinetic energy out of the code? Is there a simple directive or is it more involved. Included below is an output from an example system I would like to know the kinetic energy of.

Sincerely,

Ben Kincaid

[Edoardo Aprà]

The NWChem SCF module does not have an input option to get the kinetic energy printed.

However, if you use run Hartree-Fock using the DFT module (and selecting "xc hfexch"), you can use the print directive "kinetic_energy" as in the example below.

dft                                                                                                                                                              
 xc hfexch                                                                                                                                                        
 print kinetic_energy                                                                                                                                            
 convergence energy 1d-9 gradient 1d-12                                                                                                                          
end                                                                                                                                                              
                                                                                                                                                                 
task dft