General NBO Discussion
120 topics • Page 1 of 5 • 1, 2, 3, 4, 5
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- NBO3 vs NBO6 behavior
by gbreton » Thu Aug 23, 2018 2:05 pm - 3 Replies
- 316 Views
- Last post by gbreton
Fri Sep 14, 2018 2:19 am
- NBO3 vs NBO6 behavior
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- Unconverge fragment SCF resulted to an absurd energy in NEDA
by adebayo » Mon Aug 13, 2018 1:15 pm - 1 Replies
- 260 Views
- Last post by ericg
Sun Aug 26, 2018 8:53 pm
- Unconverge fragment SCF resulted to an absurd energy in NEDA
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- Are NAO energies the same when starting from same orbitals ?
by sam84eth » Fri Jun 29, 2018 2:24 am - 1 Replies
- 153 Views
- Last post by ericg
Mon Jul 16, 2018 7:38 pm
- Are NAO energies the same when starting from same orbitals ?
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- NBODIM: Not enough core storage available
by may01dz » Sat Jun 23, 2018 12:41 pm - 1 Replies
- 407 Views
- Last post by ericg
Sat Jun 23, 2018 9:16 pm
- NBODIM: Not enough core storage available
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- 3c/2e bonds for nonclassic
by vitaliy » Fri May 25, 2018 9:29 am - 2 Replies
- 320 Views
- Last post by vitaliy
Mon May 28, 2018 3:03 am
- 3c/2e bonds for nonclassic
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- NPA with spin-orbit wave function?
by wrabanalleon » Tue May 08, 2018 1:14 pm - 1 Replies
- 242 Views
- Last post by ericg
Tue May 08, 2018 9:20 pm
- NPA with spin-orbit wave function?
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- CHOOSE fails to calculate requested structure
by Tobias Kraemer » Thu May 03, 2018 5:57 am - 2 Replies
- 653 Views
- Last post by Tobias Kraemer
Tue May 08, 2018 7:35 am
- CHOOSE fails to calculate requested structure
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- Deletions via Orca
by Top_Cat » Mon Mar 19, 2018 10:32 am - 4 Replies
- 1207 Views
- Last post by Top_Cat
Thu Mar 22, 2018 10:39 am
- Deletions via Orca
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- Why does NRT not respect symmetry?
by martin » Wed Jan 31, 2018 9:44 am - 2 Replies
- 1573 Views
- Last post by martin
Thu Feb 01, 2018 1:07 am
- Why does NRT not respect symmetry?
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- NBO 6.0 NRT calculation problems
by ZFL » Mon Jan 15, 2018 7:35 am - 1 Replies
- 1011 Views
- Last post by ericg
Tue Jan 16, 2018 5:29 pm
- NBO 6.0 NRT calculation problems
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- Definig molecular unit
by Kris(R) » Sat Nov 11, 2017 4:46 am - 3 Replies
- 2355 Views
- Last post by Kris(R)
Sun Jan 14, 2018 4:50 pm
- Definig molecular unit
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- The difference of MO (CMO) calculated by Gaussian and NBO.
by andrewtaylor » Tue Dec 19, 2017 8:52 am - 1 Replies
- 989 Views
- Last post by ericg
Wed Dec 20, 2017 4:37 pm
- The difference of MO (CMO) calculated by Gaussian and NBO.
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- earth alkaline valence AOs
by frenking » Wed Nov 29, 2017 11:51 am - 3 Replies
- 2226 Views
- Last post by ericg
Wed Dec 06, 2017 9:40 pm
- earth alkaline valence AOs
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- $CHOOSE Problems and Avoiding Banana Bonds
by wtransue » Tue Oct 10, 2017 5:18 pm - 4 Replies
- 3105 Views
- Last post by cesapo
Wed Dec 06, 2017 4:03 am
- $CHOOSE Problems and Avoiding Banana Bonds
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- Problem during run NBO6 under G09 Rev. e01
by Manussada » Mon Oct 09, 2017 1:56 am - 1 Replies
- 961 Views
- Last post by ericg
Mon Oct 09, 2017 4:12 pm
- Problem during run NBO6 under G09 Rev. e01
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- strange bond
by mnahali » Mon Sep 11, 2017 6:28 am
- 1 Replies
- 1261 Views
- Last post by ericg
Mon Sep 11, 2017 8:55 pm
- strange bond
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- MULTI logic error during NRT job
by gjtanoury » Fri Aug 18, 2017 2:17 pm
- 9 Replies
- 5629 Views
- Last post by gjtanoury
Fri Aug 25, 2017 7:38 am
- MULTI logic error during NRT job
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- RDDAFC error
by gjtanoury » Thu Aug 17, 2017 7:59 am - 3 Replies
- 1681 Views
- Last post by ericg
Fri Aug 18, 2017 8:11 am
- RDDAFC error
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- no bonding orbital but strong interaction
by mnahali » Mon Aug 07, 2017 3:08 am
- 1 Replies
- 1002 Views
- Last post by ericg
Mon Aug 07, 2017 9:39 am
- no bonding orbital but strong interaction
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- NBO charge
by Sabyasachi » Sun Aug 06, 2017 2:07 am
- 1 Replies
- 1027 Views
- Last post by ericg
Mon Aug 07, 2017 8:50 am
- NBO charge
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- NBO6 and ORCA 4.0.2
by gjtanoury » Thu Jul 20, 2017 3:23 pm - 3 Replies
- 1893 Views
- Last post by gjtanoury
Thu Jul 27, 2017 2:38 pm
- NBO6 and ORCA 4.0.2
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- Running NCS from CHK of NMR
by Ubeiden » Fri Oct 28, 2016 4:04 pm - 1 Replies
- 1109 Views
- Last post by ericg
Mon Jul 03, 2017 8:52 pm
- Running NCS from CHK of NMR
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- total natural charge is not 0
by rozente » Sun Jan 29, 2017 3:34 am - 1 Replies
- 1104 Views
- Last post by ericg
Mon Jul 03, 2017 8:48 pm
- total natural charge is not 0
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- Errors when using $CHOOSE for selection of alternative Lewis
by clairesheep » Fri Feb 24, 2017 2:05 pm
- 1 Replies
- 994 Views
- Last post by ericg
Mon Jul 03, 2017 8:32 pm
- Errors when using $CHOOSE for selection of alternative Lewis
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- NBO Warnings
by jdacchio » Sat Feb 04, 2017 12:35 pm - 0 Replies
- 1006 Views
- Last post by jdacchio
Sat Feb 04, 2017 12:35 pm
- NBO Warnings
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