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MOs decomposition using NBO analysis
Started by Jakub |
1 Replies
6781 Views |
October 25, 2010, 01:23:41 PMby Arnim |
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molecular orbital
Started by wuhen |
2 Replies
6658 Views |
December 12, 2009, 09:54:53 AM by wuhen |
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0 Replies
4727 Views |
April 21, 2011, 04:08:40 PM by pandaaka |
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MO calculation
Started by wuhen |
2 Replies
6674 Views |
October 23, 2009, 02:17:11 PM by wuhen |
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methods for a quality CD spectrum
Started by jbaltrus |
1 Replies
5995 Views |
July 20, 2010, 05:51:22 PM by christof.haettig |
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Localization of virtual orbitals
Started by Matteo Guglielmi |
7 Replies
15632 Views |
April 15, 2008, 04:53:55 PM by christof.haettig |
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LCAO coefficients
Started by Gopakumar |
0 Replies
6224 Views |
December 13, 2007, 11:37:28 AM by Gopakumar |
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intrinsic-atomic dipole moment
Started by Mohammad |
0 Replies
4598 Views |
December 05, 2020, 09:04:32 PM by Mohammad |
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5 Replies
11673 Views |
June 04, 2008, 11:43:10 AM by uwe |
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0 Replies
5338 Views |
July 13, 2011, 03:49:12 PM by Hasan |
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12 Replies
13712 Views |
May 03, 2013, 09:23:27 AM by antti_karttunen |
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2 Replies
7389 Views |
October 09, 2009, 03:09:34 PM by wuhen |
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1 Replies
5418 Views |
October 07, 2016, 02:22:23 PM by christof.haettig |
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How to generat file47 for gennbo (NBO7)
Started by KrisR |
6 Replies
10554 Views |
March 24, 2024, 06:00:38 PM by christof.haettig |
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2 Replies
10430 Views |
July 08, 2015, 02:41:39 PM by uwe |
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how to calculate the spin natural orbital
Started by ardie |
0 Replies
5491 Views |
November 13, 2012, 01:35:05 PM by ardie |
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How generate wfn file in TM V6.3
Started by tayed |
4 Replies
11956 Views |
February 26, 2013, 07:52:04 PM by Hauke |
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Hirshfeld charges
Started by Andreas Heyden |
1 Replies
3498 Views |
February 27, 2019, 08:21:44 PM by uwe |
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Generating .plt file
Started by dps17 |
2 Replies
7995 Views |
April 17, 2007, 11:04:54 PM by dps17 |
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Generate WFN file
Started by scope |
2 Replies
17079 Views |
June 02, 2008, 04:44:03 PM by christof.haettig |
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