Welcome to David Lauvergnat Home Page

At present

in Orsay (Université Paris-Sud ).

I'm calculating spectra of small molecules with a separation between the movement of some active and inactive variables (adiabatic approximation).
This approximation is closed to the Born-Oppenheimer approximation with the separation of the electron and nuclei movements.

Liste of programmes ; cart ; vect ; mini and freq_rb

Post Doc in DCCG

Could you answer this question?

What's happening during the collision of two oxygen molecules?

• Papers

Thesis

in Orsay (Université Paris-Sud ).

I've played with (a) turtle (It's a real Valence Bond ab initio program!!) and studied small systems. I've also studied bigger molecules such as the dimerisation of the substituted amino radicals.

• Papers

Programs

• cart: Read (write) geometries from (for) other programs. Obtains zmatrix ...
• vect: Read (write) orbitals from (for) ab initio programs. Useful for turtle.
• mini: Numerical optimisation (also TS). Frequencies calculation (link with ab initio programs).
• freq_rb: Rigid body frequencies calculation (link with ab initio programs).

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