From chemistry-request@server.ccl.net Sat Apr 12 00:32:42 2003
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Date: Sat, 12 Apr 2003 12:32:40 +0800 (CST)
From: =?gb2312?q?Jinsong=20Zhao?= <zh_jinsong@yahoo.com.cn>
Subject: Problem about NBO 3.0 with GAMESS
To: CCL <chemistry@ccl.net>, gamess@lists.ciw.edu
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Dear all,

It seems that the NBO 3.0 authored by Glendening,
Reed, Carpenter and Weinhold could be implement with
GAMESS (ver: 20-June-2002) with some modification.

I have try my best to deal with it. However, it always
broke at the same point with the following message:

ddikick: Trapped SIGCHLD: Unexpected termination of a
child process.
child process 1: interrupted by parent 
ddikick: A signal has been sent to interrupt all child
processes.
ddikick: terminated abnormally.

or

Broken pipe

I the latter case, the GAMESS will not be terminated,
and is running with high CPU occupation (80-95%) till
killed.

Does someone here meet this situation? Any suggestions
will be appreciated. Many thanks in advance.

Regards,
Jinsong


P.S.: The NBO always breaks at this point:

 NHO Directionality and "Bond Bending" (deviations
> from line of nuclear centers)

         [Thresholds for printing:  angular deviation 
>  1.0 degree]
                                    hybrid p-character
> 25.0%
                                    orbital occupancy 
>   .10e

                       Line of Centers        Hybrid 1
             Hybrid 2
                       --------------- 
-------------------   ------------------
           NBO           Theta   Phi    Theta   Phi   
Dev    Theta   Phi    Dev

===============================================================================


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From chemistry-request@server.ccl.net Sat Apr 12 16:41:03 2003
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Date: Sat, 12 Apr 2003 16:41:50 -0400 (EDT)
From: Jane-Jane Ou <janeou@che.rochester.edu>
Message-Id: <200304122041.h3CKfoL26925@oz.che.rochester.edu>
To: CHEMISTRY@ccl.net
Subject: Transition Dipole Moments from Gaussian98


Hello,

Are predicted Transition Dipole Moments 
> from Gaussian 98 in good agreement with  
experimental values? Are there publications 
about this?  Thank you very much.

Sincerely,
Jane Ou