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Optimized geometry
Started by 175116 |
6 Replies
17699 Views |
May 07, 2013, 08:47:07 PMby Turboooo |
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minimum energey crossing point (mecp)
Started by adam.kubas |
0 Replies
7099 Views |
September 13, 2009, 11:37:19 AM by adam.kubas |
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0 Replies
6508 Views |
September 09, 2008, 10:48:09 PM by Alex2007 |
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problems with jobex convcheck.f
Started by annaamat |
1 Replies
9128 Views |
March 25, 2008, 11:18:08 AM by uwe |
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2 Replies
10367 Views |
August 22, 2007, 02:30:01 PM by antti_karttunen |
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8 Replies
15770 Views |
May 09, 2008, 05:22:57 PM by uwe |
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B2-PLYP never works
Started by Arrepiadd |
1 Replies
8601 Views |
February 22, 2008, 11:15:51 AM by antti_karttunen |
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periodic boundary conditions
Started by asaf |
2 Replies
7190 Views |
August 29, 2011, 06:47:02 PM by pski |
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Triplet state optimization
Started by Beverly |
7 Replies
12047 Views |
October 02, 2008, 01:56:06 PM by Arnim |
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Excited state optimization
Started by Beverly |
5 Replies
13112 Views |
July 24, 2010, 06:29:00 AM by jbaltrus |
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1 Replies
7571 Views |
January 11, 2009, 12:17:23 PM by christof.haettig |
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Geometry optimization of an excited state
Started by dbk80 |
1 Replies
6507 Views |
October 12, 2016, 10:23:09 AM by dbk80 |
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Gradient Convergence Control
Started by Dempsey |
0 Replies
3518 Views |
April 07, 2022, 12:16:05 PM by Dempsey |
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using RI with hybrid functionals
Started by doguapo |
1 Replies
7479 Views |
August 06, 2010, 09:03:14 PM by uwe |
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3 Replies
7928 Views |
March 26, 2019, 10:06:34 AM by uwe |
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Implicit solvation in GFN2-xTB
Started by dw1032 |
0 Replies
4593 Views |
August 31, 2020, 10:49:11 AM by dw1032 |
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3 Replies
9670 Views |
May 16, 2012, 12:38:48 PM by antti_karttunen |
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0 Replies
5826 Views |
October 08, 2009, 06:16:38 PM by evgeniy |
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12 Replies
13557 Views |
May 01, 2014, 08:55:56 PM by evgeniy |
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0 Replies
7508 Views |
April 16, 2008, 02:19:34 PM by evgeniy |
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