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Optimized geometry
Started by 175116 |
6 Replies
17834 Views |
May 07, 2013, 08:47:07 PMby Turboooo |
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counterpoise calculation with jobBSSE
Started by marcel |
6 Replies
16464 Views |
October 06, 2016, 05:44:48 PM by christof.haettig |
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8 Replies
16189 Views |
May 09, 2008, 05:22:57 PM by uwe |
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4 Replies
15870 Views |
January 24, 2007, 02:32:39 AM by someseesee |
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5 Replies
14715 Views |
April 17, 2012, 02:42:39 PM by antti_karttunen |
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12 Replies
13717 Views |
May 01, 2014, 08:55:56 PM by evgeniy |
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Excited state optimization
Started by Beverly |
5 Replies
13463 Views |
July 24, 2010, 06:29:00 AM by jbaltrus |
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Error in gradient step
Started by marand |
4 Replies
13085 Views |
November 17, 2016, 05:31:26 PM by christof.haettig |
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finding saddle points with jobex -trans
Started by lsikk |
3 Replies
12841 Views |
May 01, 2007, 11:34:27 AM by antti_karttunen |
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Triplet state optimization
Started by Beverly |
7 Replies
12408 Views |
October 02, 2008, 01:56:06 PM by Arnim |
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DFT+D geometry optimization
Started by lyzhu |
5 Replies
12007 Views |
November 05, 2009, 08:36:33 PM by dlchen |
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2 Replies
10887 Views |
April 24, 2007, 09:28:41 PM by lasermichel |
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2 Replies
10791 Views |
August 22, 2007, 02:30:01 PM by antti_karttunen |
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Simulated Annealing
Started by Gopakumar |
2 Replies
10709 Views |
April 12, 2007, 01:11:31 PM by Gopakumar |
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how to stop the calculation
Started by golden |
4 Replies
10337 Views |
January 24, 2012, 04:50:47 PM by golden |
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CC2 optimizations and bond lengths
Started by wilhelm |
3 Replies
10268 Views |
November 18, 2010, 05:55:04 PM by christof.haettig |
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metastase
Started by Matteo Guglielmi |
2 Replies
10103 Views |
February 27, 2009, 02:51:35 AM by Matteo Guglielmi |
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5 Replies
10044 Views |
March 07, 2012, 02:22:23 PM by antti_karttunen |
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checking number of negative eigenvalues
Started by gojimeo |
2 Replies
9791 Views |
February 28, 2008, 10:21:17 PM by gojimeo |
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3 Replies
9788 Views |
May 16, 2012, 12:38:48 PM by antti_karttunen |
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