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

dummy@example.com (sobereva) — Thu, 09 Apr 2020 07:04:16 +0000

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.

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

dummy@example.com (tonys) — Thu, 09 Apr 2020 06:32:46 +0000

I can see it in my output:

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

(Hamiltonian kinetic energy density K(r))

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

dummy@example.com (abhijitrkjr) — Wed, 08 Apr 2020 14:13:30 +0000

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.