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Re: How do I analyze AIM from Firefly/PC-GAMESS output?

Alex Granovsky
gran@classic.chem.msu.su


Hello,

You need to set

 $contrl aimpac=1 or 2 $end

This will punch information for AIMPAC, AIM2000 or AIMALL
(the difference between aimpac=1 and 2 options is in how UHF
wavefunction is handled, see manual for details).
You then need to exctract a .wfn file from the punch file and
perform AIM analysis using any available AIM package.

Kind regards,
Alex Granovsky



On Tue Apr 28 '15 1:16pm, atthar wrote
--------------------------------------
>Hello,

>I want to perform analysis AIM from Firefly/PC-GAMESS output. However, the Firefly output is different from Gaussian 09 when i do AIM calculation with Gaussian 09. Here is the some part of Gaussian 09 output for AIM calculation :
>....
> **********************************************************************

>        Properties of atoms in molecules using the SCF density.

> **********************************************************************
>
>
> I. ATTRACTORS

> -------------------------------------------------------------------------------
> Attr.     Cartesian Coordinates          Nucleus               Density
>          X          Y          Z       (Distance)        Total         Spin
> -------------------------------------------------------------------------------
>   1   0.000000   0.000000   0.000000  C  (0.000000)   0.11752E+03   0.00000E+00
>   2   1.129611  -1.462764  -0.727409  H  (0.035849)   0.43147E+00   0.00000E+00
>   3  -1.915415  -0.499939  -0.161468  H  (0.035849)   0.43147E+00   0.00000E+00
>   4   0.337320   1.668395  -1.023472  H  (0.035849)   0.43147E+00   0.00000E+00
>   5   0.448483   0.294307   1.912347  H  (0.035849)   0.43147E+00   0.00000E+00
> -------------------------------------------------------------------------------
>
>
> II. CRITICAL POINTS ON ATTRACTOR INTERACTION LINES

> -------------------------------------------------------------------------------
> Line  Attractors       Cartesian Coordinates                   Density
>          A   B        X          Y          Z            Total         Spin
> -------------------------------------------------------------------------------
>    1     2   1     0.725740  -0.939780  -0.467337     0.28203E+00   0.00000E+00
>    2     3   1    -1.230594  -0.321195  -0.103738     0.28203E+00   0.00000E+00
>    3     4   1     0.216717   1.071892  -0.657549     0.28203E+00   0.00000E+00
>    4     5   1     0.288136   0.189083   1.228623     0.28203E+00   0.00000E+00
> -------------------------------------------------------------------------------

> -------------------------------------------------------------------------------
> Line        Density     Ellipticity      Hessian eigenvalues and eigenvectors
>            Laplacian                      Eig          X         Y         Z
> -------------------------------------------------------------------------------
>    1      -0.9842E+00    0.3040E-06   -0.7371E+00   0.43395  -0.10958   0.89425
>                                       -0.7371E+00   0.69873   0.66752  -0.25727
>                                        0.4899E+00  -0.56874   0.73648   0.36624
>    2      -0.9842E+00    0.6158E-06   -0.7371E+00   0.25216  -0.78203  -0.56996
>                                       -0.7371E+00  -0.07989   0.57015  -0.81764
>                                        0.4899E+00   0.96438   0.25171   0.08130
>    3      -0.9842E+00    0.6903E-06   -0.7371E+00   0.66115  -0.48488  -0.57252
>                                       -0.7371E+00   0.73078   0.24346   0.63772
>                                        0.4899E+00  -0.16984  -0.84001   0.51530
>    4      -0.9842E+00    0.7500E-06   -0.7371E+00   0.75791  -0.64767  -0.07807
>                                       -0.7371E+00  -0.61203  -0.74738   0.25855
>                                        0.4899E+00  -0.22580  -0.14818  -0.96284
> -------------------------------------------------------------------------------

> -------------------------------------------------------------------------------
> Line  Buckling  Distance to attractor A    Distance to attractor B   Angle dev.
>                  Arc     Line    Differ.    Arc     Line    Differ.   A     B
> -------------------------------------------------------------------------------
>    1   0.0000  0.71011  0.71011  0.00000  1.27604  1.27604  0.00000  0.00  0.00
>    2   0.0000  0.71011  0.71011  0.00000  1.27604  1.27604  0.00000  0.00  0.00
>    3   0.0000  0.71011  0.71011  0.00000  1.27604  1.27604  0.00000  0.00  0.00
>    4   0.0000  0.71011  0.71011  0.00000  1.27604  1.27604  0.00000  0.00  0.00
> -------------------------------------------------------------------------------

>   5 attractors -   4 bond point(s) +   0 ring point(s) -   0 cage point(s) = 1
>...

>There is no anything like that in the Firefly output when i perform AIM calculation. How do I analyze the result of AIM calculation from Firefly output? Do I must create a .wfn file from punch file of Firefly calculation, then I run that .wfn file using AIM package like AIM2000 or AIMAII and i will get the similar result with gaussian output? Or are there any suggestion in order to i can analyze AIM result from Firefly output?

>Thank you very much for your help and your attention.

>My best regards,
>atthar


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