The low core orbital occupancy warnings are common and usually
can be ignored, just look sat the core orbital occupations and make sure they
are all over 1.999 (in the closed-shell case). In your case NBO may be alerting
you that you do not have a stable "wavefunction." After all, you need
a good set of MOs to read into NBO or it won't work. I'd do a stability
calculation on your structure before the NBO calc to rule that out, before
spending too much time investigating the error.
Re NBO visualization from gennbo output, I saw the following post recently
but have not tried it myself. Credit for this obviously goes to Wenli, but I
didn't see a surname on the post.
Only 4.3 version of Molekel can plot NBO.
Plese use my NBO2Molden program, and then plot NBO using Molden or
GabEdit.
Sent to CCL by: "sina rastegar" [sina_rastegar1979,yahoo.com]
In nbo analysis I have 9 warnings which shows 9 low occupancy in core
orbiyals.after which inversion of nbo labels with bd occurs.
WARNING: 1 low occupancy (<0.9990e) core orbital found on B
7
1 low occupancy (<0.9990e) core orbital
found on B 8
1 low occupancy (<0.9990e) core orbital
found on B10
1 low occupancy (<0.9990e) core orbital
found on B12
1 low occupancy (<0.9990e) core orbital
found on B16
1 low occupancy (<0.9990e) core orbital
found on B17
1 low occupancy (<0.9990e) core orbital
found on B19
1 low occupancy (<0.9990e) core orbital
found on B20
1 low occupancy (<0.9990e) core orbital
found on Na21
--- Apparent excited state configuration
---
The following "inverted" NBO labels reflect the actual hybrid
overlap:
NBO 432 has been
relabelled BD
NBO 442 has been
relabelled BD
NBO 450 has been
relabelled BD
Unable to label the NBOs properly: 64 unstarred orbitals
61 occupied orbitals
Error
Error termination via Lnk1e in /root/g03/l607.exe at Thu May 27 14:41:42
2010.
Job cpu time: 0 days 1 hours 19 minutes 32.4 seconds.
File lengths (MBytes): RWF= 209 Int=
0 D2E= 0 Chk= 23 Scr=
1
I would appreciate your suggestions.
Also I use GenNBO.5 and I could not find free NBOview or any free orbital viewer
software.could anybody introduce a software or a link for free download?
with my best regards to ccl.net & all subscribers.