CCL:G: Question regarding geometry optimization

[Victor Rosas Garcia <rosas.victor]![gmail.com>]

 I haven't used Gaussian for a long time, but it looks like all those pairs
 are atom numbers that Gaussian finds are too close, so the input geometry is not
 good enough for a calculation.  Most likely the SCF will not converge when
 atoms are too close.
 
How did you build your input geometry?  Is it some crystal
 structure?

Best regards

Victor

2010/4/22 Ashish D ashish.ashrock-.-gmail.com <owner-chemistry^^^ccl.net>

Sent to CCL by: "Ashish  D" [ashish.ashrock ~~ gmail.com]
Hello All

I am getting the error message in my geometry optimization. The optimization is carried out at HF/6-31+G(d,p) of a T12 cluster of zeolite Y.

I am getting the following error message :

Small interatomic distances encountered:
    2    1

    3    1

    3    2

    4    1

    4    2

    4    3

    5    1

    5    2

    5    3

    5    4

    6    1

    6    2

    6    3

    6    4

    6    5

    7    1

    7    2

    7    3

    7    4

    7    5
 Problem with the distance matrix.
 Error termination via Lnk1e in /usr/local/g03/l202.exe


Any help and suggestions will be appreciated.

Thanks,
A



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