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Perrhenate, ECP, B3LYP
Started by wilhelm |
1 Replies
6651 Views |
April 26, 2011, 04:23:13 PMby Arnim |
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2 Replies
8347 Views |
May 05, 2011, 10:08:10 AM by uwe |
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Optimization failed in excited state
Started by wuhen |
1 Replies
6546 Views |
July 22, 2011, 04:47:01 PM by amavr78 |
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periodic boundary conditions
Started by asaf |
2 Replies
7797 Views |
August 29, 2011, 06:47:02 PM by pski |
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I get no gradient file
Started by Lara |
6 Replies
9948 Views |
October 11, 2011, 02:52:37 PM by Lara |
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2 Replies
7314 Views |
October 24, 2011, 07:16:16 PM by Ian K |
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3 Replies
8041 Views |
October 26, 2011, 02:49:23 PM by Ian K |
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problem with "jobex -ex"
Started by kankanxiaoya |
1 Replies
7172 Views |
December 09, 2011, 09:00:35 AM by uwe |
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jobex with peecm error in rdgrad step
Started by flabia |
2 Replies
6473 Views |
December 12, 2011, 09:25:09 AM by flabia |
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1 Replies
7397 Views |
January 11, 2012, 10:07:33 PM by golden |
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how to stop the calculation
Started by golden |
4 Replies
10606 Views |
January 24, 2012, 04:50:47 PM by golden |
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temperature in molecular dynamics
Started by LLeppert |
1 Replies
6884 Views |
February 09, 2012, 03:27:09 PM by Arnim |
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5 Replies
10368 Views |
March 07, 2012, 02:22:23 PM by antti_karttunen |
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IRC (internal reaction coordinate)
Started by jbaltrus |
3 Replies
6925 Views |
March 17, 2012, 07:22:43 PM by Arnim |
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1 Replies
6255 Views |
April 03, 2012, 11:49:27 AM by uwe |
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1 Replies
6091 Views |
April 03, 2012, 11:54:26 AM by uwe |
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5 Replies
14976 Views |
April 17, 2012, 02:42:39 PM by antti_karttunen |
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RDGRAD Failing in SMP with RIJK
Started by tjmustard |
1 Replies
6536 Views |
April 27, 2012, 12:27:37 PM by uwe |
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3 Replies
10019 Views |
May 16, 2012, 12:38:48 PM by antti_karttunen |
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shortage of memory!
Started by jitmukherjeechem |
0 Replies
5385 Views |
June 14, 2012, 05:46:36 PM by jitmukherjeechem |
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