CCL:G: nbo analysis
- From: "sina rastegar" <sina_rastegar1979 _
yahoo.com>
- Subject: CCL:G: nbo analysis
- Date: Thu, 27 May 2010 00:34:48 -0400
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.