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LCAO coefficients
Started by Gopakumar |
0 Replies
6122 Views |
December 13, 2007, 11:37:28 AMby Gopakumar |
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Calculation of spin population
Started by sebastian.miranda |
1 Replies
6139 Views |
November 18, 2010, 06:12:23 PM by christof.haettig |
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0 Replies
6292 Views |
June 06, 2012, 05:16:54 AM by wuhen |
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readable RIMP2 spin density
Started by tom77 |
1 Replies
6329 Views |
September 26, 2007, 04:49:44 PM by antti_karttunen |
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can't use t2x
Started by jbaltrus |
1 Replies
6412 Views |
November 18, 2010, 06:00:38 PM by christof.haettig |
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1 Replies
6417 Views |
November 17, 2016, 05:21:19 PM by christof.haettig |
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$wfn - 'too many iterations in tqli'
Started by pandaaka |
0 Replies
6494 Views |
March 15, 2010, 04:54:28 PM by pandaaka |
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Fluorescence figure and $exopt add
Started by wuhen |
2 Replies
6536 Views |
September 11, 2009, 03:28:14 PM by wuhen |
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molecular orbital
Started by wuhen |
2 Replies
6564 Views |
December 12, 2009, 09:54:53 AM by wuhen |
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MO calculation
Started by wuhen |
2 Replies
6579 Views |
October 23, 2009, 02:17:11 PM by wuhen |
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MOs decomposition using NBO analysis
Started by Jakub |
1 Replies
6681 Views |
October 25, 2010, 01:23:41 PM by Arnim |
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0 Replies
6920 Views |
July 14, 2011, 02:51:03 PM by greisen |
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[HowTo] Generate NTOs from TDDFT
Started by finrod |
6 Replies
6932 Views |
December 25, 2023, 09:51:28 PM by shafikoff |
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atomic electron density
Started by dinos |
1 Replies
7005 Views |
May 10, 2007, 11:08:55 PM by turbomaster |
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calculating charges on excited state
Started by sv |
1 Replies
7091 Views |
April 15, 2008, 04:40:56 PM by christof.haettig |
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egrad does not write ed.plt
Started by antti_karttunen |
2 Replies
7247 Views |
June 26, 2008, 11:23:30 AM by antti_karttunen |
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2 Replies
7292 Views |
October 09, 2009, 03:09:34 PM by wuhen |
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dipole moment
Started by shima |
1 Replies
7363 Views |
November 30, 2012, 08:37:05 AM by zelsan |
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1 Replies
7380 Views |
August 12, 2011, 09:43:25 AM by christof.haettig |
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2 Replies
7481 Views |
July 10, 2008, 03:46:50 PM by uwe |
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