No $LCAOMO section in the archive file when large BS used

No $LCAOMO section in the archive file when large BS used

Postby dszczpnk » Sat Jul 09, 2016 4:19 am

Dear colleagues,
I need to generate (using NBO6) an ARCHIVE file with some additional data, i.e. the AO->NAO transformation matrix. So, my $NBO section in the gaussian input file reads:

$NBO SKIPBO ARCHIVE=49 AONAO=W49 $END

But the problem is, that depending on the basis set used, the ARCHIVE file sometimes contains the $LCAOMO section (small basis like 6-31G*) and sometimes does not (larger basis like 6-311++G**). All other sections are present but in large basis set it lacks of the $LCAOMO.
Is there a way to force NBO6 program to write the $LCAOMO section regardless of the size of MO space? Or, maybe is there a way to write only occupied MOs into the archive file, similarly to PVAL/PLEW printing options? I need the $LCAOMO section in relatively high precition (not the printed F9.4 one) to dissect sigma/pi orbitals and perform energy decomposition according to different electron-delocalization levels (EDDB method).
I will be grateful for any advice,

Darek
dszczpnk
 
Posts: 2
Joined: Sat Jul 09, 2016 4:02 am

Re: No $LCAOMO section in the archive file when large BS use

Postby ericg » Sun Jul 10, 2016 3:31 pm

Could you give an example of an input file for a 6-311++G** calculation that fails to write the $LCAOMO group?

NBO doesn't write the $LCAOMO group to the archive file if the AO-MO transformation is not available. 6-311++G** tends to have linear dependence issues, whereas 6-31G* does not, so I wonder whether this might be the issue for the larger basis sets. However, a test calculation with a linearly dependent basis set that I tested had no problems; the $LCAOMO group and AO-NAO transformation were written to FILE49.

Eric
ericg
 
Posts: 270
Joined: Sat Dec 29, 2012 9:31 am

Re: No $LCAOMO section in the archive file when large BS use

Postby dszczpnk » Thu Jul 21, 2016 10:36 am

Dear Eric,
Probably the problem is even more complicated than that. I compiled NBO6 using ifort. I use the same compiled version on two machines - notebook and PC, both with Gaussian 09 D, the same compilation. On one I get archive file with $LCAOMO on the other no. It is a sort of absurdity, how can it be even possible? If I find this particular gaussian input i will attach it here.
Best regards,
Darek
dszczpnk
 
Posts: 2
Joined: Sat Jul 09, 2016 4:02 am


Return to Bug Reports

Who is online

Users browsing this forum: No registered users and 1 guest

cron