Subject: The "cube" keyword in Gaussian

From: Leif Laaksonen <[email-masked]>
Date: Fri, 11 Aug 1995 10:33:46 +0300 (EET DST)

Hi,

I'm very sorry I'm pestering the whole list with my question but
it looks as if I don't have any other alternative.

We have a lot of customers who are using the GaussianXX program but
we don't have too many tools for displaying the various properties
GaussianXX produces. 

I want to plot the various properties produced by the "cube" keyword.
Can anybody tell me why the reported atomic coordinates in the
(formatted) checkpoint file differ from those in the (formatted) "cube" file?
I don't see any reason why the molecule should be rotated before the
density calculation?!

I used the test example test257.com with the addition of "FormCheck=OptCart"
to produce the checkpoint file.

The atomic coordinates reported from the checkpoint file are:
 -1.26497203E+00 -7.44200832E-17  3.46449765E-01 
 -1.26497203E+00 -7.44200832E-17  2.16058671E+00  
  1.26497203E+00  7.44200832E-17 -5.48020537E-01
and the atomic coordinates reported from the "cube" file:
  0.095021    1.308110    0.000000
 -1.615363    1.912823    0.000000
  0.095021   -1.375301    0.000000

Regards,

-leif laaksonen

Ps. If anybody has a more accurate manual about the various file
    formats GaussinXX is using, please let me know from where you have
    got it. The current User's reference manual is not too helpful
    if one wants to interface a program with the GaussianXX output.

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Leif Laaksonen                     |  
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