CCL:G: Error when writing wfn on gaussian 03



 Sent to CCL by: "Shobe, David" [David.Shobe*_*sud-chemie.com]
 I think the AIM2000 error *is* related.
 The input routine of AIM2000 would not be able to process the ***'s.
 Regards,
 --David Shobe
   Süd-Chemie, Inc.
 Attention to detial is essentail.
 -----Original Message-----
 > From: owner-chemistry]|[ccl.net [mailto:owner-chemistry]|[ccl.net]
 Sent: Sunday, February 04, 2007 11:19 AM
 To: Shobe, David
 Subject: CCL:G: Error when writing wfn on gaussian 03
 Sent to CCL by: "Petrina  Kamya" [petrina.k : gmail.com] Hello, I
 would like to thank you all who responded to my query and summarize some of the
 replies I got for your information.
 1)What you found in Gaussian log file (output file) after the 999th eigen states
 was not any error or mistakes. In Gaussian program the format statement for the
 eigen states is only for 3 integers. So if you have more than 999 eigen states,
 the formatting will not be correct and they print the eigen states for 1000 as
 only 3 stars (***).
 The solution is, you can change the formatting statement in Gaussian source
 file. However, most likely you will not need the 1000th eigen states unless, you
 are seriously looking for something beyond 1000th eg. states. Anyway, whatever
 important information (eigen values) will be written on the next column. Only
 thing, you have to manually check the states beyond 1000 eg. states.
 2) Try replacing the *** with appropriate numbers, e.g. 1000, 1001, etc.
 3) In the log file, the problem has to do with the integer definition (I believe
 it can only handle three places).  You may have have come across a similar thing
 in frequency calculations and forces during optimization.
 As for the AIM2000 error, I'm not sure of they are related - have you checked
 into the program limitations (i.e., number of atomic centres and number of basis
 functions, etc.).  For example, the demo version is limited to a max of 8
 nuclei, 14 orbitals and 128 primitives.
 Thanks again!
 Petrinahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txtThis
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