Alex Granovsky
gran@classic.chem.msu.su
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