BASINP: error reading centers

Re: BASINP: error reading centers

Postby ericg » Mon Jul 07, 2014 2:38 pm

Phillip,

Just to confirm, you believe that NBO6 is truncating each line of FILE47 to 120 characters? Are you using $NBO input? If so, what NBO keywords are you using?

Eric
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Re: BASINP: error reading centers

Postby draabaar » Fri Jul 11, 2014 12:23 pm

Hi Eric,

that is exactly what I meant. I always simply tried "$NBO NBO NLMO $END".
It's a bit awkward, but I was not able to reproduce this error.*

*EDIT: it seems that this error occurs while entering the new keywords through NBO6Pro instead of writing it into the .47-file itself.
When writing $NBO NBO ARCHIVE FILE=ACRONBO $END into the file everything works, but entering exactly the same via NBO6Pro "BASINP" occurs and lines longer than 120 characters just get truncated.
The resulting altered input in the .47-file is now:
Code: Select all
$NBO
NBO ARCHIVE FILE=ACRONBO
 $END

Thanks,
Philipp
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Re: BASINP: error reading centers

Postby ericg » Sun Jul 20, 2014 8:51 pm

Phillip,

Yes, NBOPro is truncating FILE47 to 120 characters, which leads to the issues that you're encountering.

FILE47 was never intended to extend beyond 80 characters. The Gaussian folks changed the format of the file several years ago, in Gaussian's NBO 3.1. One could write a utility program to convert NBO 3.1's FILE47 into one that is limited to 80 characters, but I really don't have the time to do so now.

Eric
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