[CPMD-list] bond energy

[Erik Santiso]

Hi,

This is what I do to get bond energies:

(1) Run a geometry optimization with the molecule.
(2) Run a wavefunction optimization with each atom separately (you're
going to need to use LSD and maybe specify the spin multiplicity).
(3) Substract the energies you got in (2) from the energy you got in (1).
(4) Do a vibrational analysis on the molecule.
(5) Use the frequencies to get the zero-point energy. Substract this from
the energy you got in (3) and you have the bond energy.

Erik.

-------------------------------------
Vir prudens non contra ventum mingit.

>
>
> Dear all:
>   I am new to CPMD.
>   I want to know whether CPMD code can calculate the bond energy.
>   If it can do it ,which keyword should I use?
>
>  thanks
>   Xin Tang
>
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