[adf-list] qtaim

Fedor Goumans. 在Scm.com的Goumans
Sun 28 23:16:29 CET 2016

Dear Vasantha,

I understood that the energy density has not yet been implemented in the 
QT-AIM implementation in ADF.

Best wishes,
Fedor

On 23-2-2016 14:38, Vasantha Gowda wrote:
> Hello,
> How to calculare the energy density at any bond critical point (BCP)? 
> Below is a sample output from QTAIM (ADF) for a BCP.
> Example:
> CP #   84
> (RANK,SIGNATURE):     (3,-1)
>
> CP COORDINATES:     -0.003027   -1.285173    0.049287
>
> EIGENVALUES OF HESSIAN MATRIX:
>
>      -0.3968287E-01  -0.3749160E-01   0.1837288E+00
>
> EIGENVECTORS (ORTHONORMAL) OF HESSIAN MATRIX (COLUMNS):
>
>       0.7279805E-01   0.9882189E+00   0.1346250E+00
>       0.2209545E+00  -0.1476092E+00   0.9640491E+00
>       0.9725634E+00  -0.4043489E-01  -0.2290970E+00
>
> VALUES OF SOME FUNCTIONS AT CP(a.u.):
>
>                  Rho =   0.3647723E-01
>         |GRAD(Rho)| =    0.3203746E-16
>          GRAD(Rho)x =   -0.4940279E-17
>          GRAD(Rho)y =    0.3090547E-16
>          GRAD(Rho)z =    0.6844285E-17
>           Laplacian =    0.1065544E+00
>  (-1/4)Del**2(Rho)) = -0.2663859E-01 [Is this what I am looking for???]
>
> HESSIAN MATRIX:
>
>      -0.3349384E-01   0.2867588E-01  -0.6978067E-02
>                                    0.1680016E+00  -0.4932981E-01
>          -0.2795342E-01
>
>
>
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-- 
Dr. T. P. M. (Fedor) Goumans
Business Developer
Scientific Computing & Modelling NV (SCM)
Vrije Universiteit, FEW, Theoretical Chemistry
De Boelelaan 1083
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