CCL:G: Error when writing wfn on gaussian 03
- From: "Shobe, David"
- Subject: CCL:G: Error when writing wfn on gaussian 03
- Date: Mon, 5 Feb 2007 15:48:18 +0100
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.
Attention to detial is essentail.
> 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.
e-mail message may contain confidential and / or privileged information. If you
are not an addressee or otherwise authorized to receive this message, you should
not use, copy, disclose or take any action based on this e-mail or any
information contained in the message. If you have received this material in
error, please advise the sender immediately by reply e-mail and delete this