Multiwfn forum

abhijitrkjr

Member

Registered: 2020-04-08

Posts: 1

Where can I find the kinetic energy density in CPprop.txt?

I need to calculate the value of ?G c /V c ratio can be used (G c : kinetic energy density, V c : potential energy density) to predict the nature of interaction. In the CProp.txt file I could find the potential energy density, but there is no kinetic energy density.

tonys

Member

Registered: 2020-02-17

Posts: 6

Re: Where can I find the kinetic energy density in CPprop.txt?

I can see it in my output:

Hamiltonian kinetic energy K(r):  0.4319258970E+00

(Hamiltonian kinetic energy density K(r))

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Where can I find the kinetic energy density in CPprop.txt?

Multiwfn prints two kinds of kinetic energy density, Hamiltonian kinetic energy density and Lagrangian kinetic energy. The G in your equation corresponds to the latter. See Section 2.6 of Multiwfn manual for introduction these functions.