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12 Replies
13905 Views |
May 01, 2014, 08:55:56 PMby evgeniy |
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8 Replies
7106 Views |
December 01, 2020, 06:41:36 PM by uwe |
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8 Replies
16458 Views |
May 09, 2008, 05:22:57 PM by uwe |
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Triplet state optimization
Started by Beverly |
7 Replies
12624 Views |
October 02, 2008, 01:56:06 PM by Arnim |
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Optimized geometry
Started by 175116 |
6 Replies
18007 Views |
May 07, 2013, 08:47:07 PM by Turboooo |
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I get no gradient file
Started by Lara |
6 Replies
9861 Views |
October 11, 2011, 02:52:37 PM by Lara |
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counterpoise calculation with jobBSSE
Started by marcel |
6 Replies
16596 Views |
October 06, 2016, 05:44:48 PM by christof.haettig |
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jobex results in molecule rotation
Started by luyj |
5 Replies
9071 Views |
September 07, 2016, 04:43:02 PM by uwe |
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faults in run with jobbsse
Started by Jandir |
5 Replies
8674 Views |
March 24, 2014, 02:46:01 PM by Jandir |
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DFT+D geometry optimization
Started by lyzhu |
5 Replies
12224 Views |
November 05, 2009, 08:36:33 PM by dlchen |
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5 Replies
14865 Views |
April 17, 2012, 02:42:39 PM by antti_karttunen |
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Excited state optimization
Started by Beverly |
5 Replies
13686 Views |
July 24, 2010, 06:29:00 AM by jbaltrus |
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5 Replies
10268 Views |
March 07, 2012, 02:22:23 PM by antti_karttunen |
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4 Replies
7918 Views |
December 29, 2014, 09:23:44 PM by uwe |
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4 Replies
16123 Views |
January 24, 2007, 02:32:39 AM by someseesee |
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Error in gradient step
Started by marand |
4 Replies
13214 Views |
November 17, 2016, 05:31:26 PM by christof.haettig |
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how to stop the calculation
Started by golden |
4 Replies
10515 Views |
January 24, 2012, 04:50:47 PM by golden |
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IRC (internal reaction coordinate)
Started by jbaltrus |
3 Replies
6839 Views |
March 17, 2012, 07:22:43 PM by Arnim |
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3 Replies
9866 Views |
October 06, 2016, 06:01:46 PM by christof.haettig |
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CC2 optimizations and bond lengths
Started by wilhelm |
3 Replies
10486 Views |
November 18, 2010, 05:55:04 PM by christof.haettig |
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