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Doubts with Molecular Orbitals
Started by inozerox |
3 Replies
6880 Views |
April 02, 2016, 02:54:53 PMby inozerox |
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8 Replies
6873 Views |
December 01, 2020, 06:41:36 PM by uwe |
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2 Replies
6861 Views |
November 13, 2012, 02:45:05 PM by vvallet |
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0 Replies
6845 Views |
September 09, 2008, 10:48:09 PM by Alex2007 |
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IRC (internal reaction coordinate)
Started by jbaltrus |
3 Replies
6678 Views |
March 17, 2012, 07:22:43 PM by Arnim |
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temperature in molecular dynamics
Started by LLeppert |
1 Replies
6637 Views |
February 09, 2012, 03:27:09 PM by Arnim |
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Geometry optimization of an excited state
Started by dbk80 |
1 Replies
6608 Views |
October 12, 2016, 10:23:09 AM by dbk80 |
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0 Replies
6549 Views |
June 30, 2009, 07:29:34 AM by Guangyue |
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how to find global minimum?
Started by jitmukherjeechem |
0 Replies
6505 Views |
June 20, 2012, 02:43:31 PM by jitmukherjeechem |
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molecular dynamics not getting started
Started by vsharma |
1 Replies
6453 Views |
April 29, 2013, 10:34:58 AM by Arnim |
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Running PES scan in parallel with scanprep
Started by Jerry |
1 Replies
6368 Views |
September 30, 2015, 03:13:31 PM by christof.haettig |
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Perrhenate, ECP, B3LYP
Started by wilhelm |
1 Replies
6360 Views |
April 26, 2011, 04:23:13 PM by Arnim |
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1 Replies
6354 Views |
July 26, 2010, 12:36:21 PM by Arnim |
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RDGRAD Failing in SMP with RIJK
Started by tjmustard |
1 Replies
6310 Views |
April 27, 2012, 12:27:37 PM by uwe |
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Optimization failed in excited state
Started by wuhen |
1 Replies
6261 Views |
July 22, 2011, 04:47:01 PM by amavr78 |
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jobex with peecm error in rdgrad step
Started by flabia |
2 Replies
6258 Views |
December 12, 2011, 09:25:09 AM by flabia |
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1 Replies
6199 Views |
February 09, 2016, 09:36:09 AM by Arnim |
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0 Replies
6196 Views |
June 19, 2009, 11:21:01 AM by evgeniy |
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0 Replies
6151 Views |
October 08, 2009, 06:16:38 PM by evgeniy |
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0 Replies
6149 Views |
October 05, 2009, 04:04:43 PM by evgeniy |
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