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Double-Hybrid Density Functionals (DHDF)
Started by ok |
3 Replies
52909 Views |
June 08, 2009, 10:53:24 AMby Arnim |
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1 Replies
42628 Views |
May 22, 2009, 10:30:59 AM by uwe |
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!! WARNING: HOMO-LUMO Gap is negativ !!
Started by martijn |
1 Replies
44057 Views |
January 28, 2009, 05:19:54 PM by uwe |
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$firstorder in TM 5.10
Started by l.goerigk |
1 Replies
69588 Views |
July 11, 2019, 02:14:26 PM by cneiss |
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<rdiag> error message in dscf
Started by Thomas_Hofer |
2 Replies
51313 Views |
November 04, 2019, 10:58:38 AM by abhijit |
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0 Replies
50830 Views |
March 17, 2008, 01:21:51 PM by slackenerny |
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1e Integrals
Started by barbatti |
1 Replies
34439 Views |
September 07, 2013, 06:50:27 PM by uwe |
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1 Replies
62477 Views |
December 23, 2023, 11:36:15 AM by yannickf |
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can dos calculations run on parallel
Started by golden |
2 Replies
36733 Views |
February 29, 2012, 12:47:42 AM by golden |
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2 Replies
69679 Views |
July 01, 2020, 08:18:01 PM by farmaceut |
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2 Replies
73311 Views |
October 07, 2016, 01:51:31 PM by christof.haettig |
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Continue with optimization
Started by fgn1986 |
0 Replies
28738 Views |
May 24, 2012, 02:49:22 PM by fgn1986 |
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1 Replies
41867 Views |
July 10, 2019, 08:45:11 PM by uwe |
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converging Rydberg states in DFT
Started by vormar |
2 Replies
36763 Views |
September 20, 2012, 09:36:09 PM by vormar |
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5 Replies
77110 Views |
April 12, 2024, 01:12:46 AM by yannickf |
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Cu2+ Ion Energy
Started by jenniferbjorklund |
1 Replies
39238 Views |
June 09, 2018, 10:06:26 PM by antti_karttunen |
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D4 - Edisp /kcal,au: NaN NaN
Started by martijn |
9 Replies
117521 Views |
July 03, 2024, 06:35:23 PM by rusakov |
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Density plots from DSCF
Started by cwoods7 |
3 Replies
60257 Views |
March 13, 2024, 10:02:35 PM by uwe |
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1 Replies
37553 Views |
October 14, 2011, 10:08:23 AM by andreas |
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DFT-D4 dispersion for heavy elements
Started by arturosauza |
6 Replies
60956 Views |
December 28, 2025, 05:35:05 AM by arturosauza |
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