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Functionals
Started by 175116 |
1 Replies
40512 Views |
November 17, 2011, 03:57:42 PMby uwe |
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Point Multipole Embedding for Gradients
Started by aaa16797 |
0 Replies
25178 Views |
January 13, 2026, 11:00:23 AM by aaa16797 |
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RHF mos as UHF guess
Started by acapobia |
3 Replies
41164 Views |
December 09, 2013, 01:34:02 PM by Arnim |
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undocumented option for DFT-NL
Started by acd81 |
7 Replies
90099 Views |
June 11, 2024, 10:22:31 AM by acd81 |
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oribital swap in conventional DFT
Started by acd81 |
0 Replies
40319 Views |
October 09, 2025, 09:10:07 AM by acd81 |
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Triplet scf converges to singlet
Started by akn123 |
1 Replies
39200 Views |
March 26, 2020, 08:28:19 AM by antti_karttunen |
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2 Replies
65179 Views |
March 27, 2026, 06:50:21 PM by Amin |
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0 Replies
13235 Views |
March 27, 2026, 03:49:36 PM by Amin |
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1 Replies
45282 Views |
November 04, 2009, 05:52:22 PM by uwe |
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4 Replies
66196 Views |
September 23, 2007, 03:05:12 PM by antti_karttunen |
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dscf: fatal error in redrep
Started by antti_karttunen |
1 Replies
50160 Views |
May 31, 2007, 11:04:35 AM by uwe |
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2 Replies
58050 Views |
April 13, 2011, 08:04:14 AM by antti_karttunen |
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1 Replies
33627 Views |
April 17, 2013, 01:49:54 PM by antti_karttunen |
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1 Replies
42622 Views |
May 22, 2009, 10:30:59 AM by uwe |
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DFT-D4 dispersion for heavy elements
Started by arturosauza |
6 Replies
60955 Views |
December 28, 2025, 05:35:05 AM by arturosauza |
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4 Replies
49951 Views |
March 16, 2011, 03:12:21 PM by asaf |
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3 Replies
49587 Views |
October 21, 2010, 12:01:41 PM by uwe |
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0 Replies
49193 Views |
December 26, 2010, 11:55:06 AM by asaf |
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Is def2-TZVP O.K
Started by asaf |
7 Replies
74287 Views |
April 06, 2011, 07:48:09 PM by antti_karttunen |
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Wrong symmetry with desy (and energies)
Started by asaf |
14 Replies
117206 Views |
October 25, 2010, 05:48:34 PM by asaf |
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