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Wrong symmetry with desy (and energies)
Started by asaf |
14 Replies
14059 Views |
October 25, 2010, 05:48:34 PMby asaf |
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4 Replies
10210 Views |
February 18, 2013, 04:15:10 PM by uwe |
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1 Replies
5943 Views |
August 25, 2015, 10:49:31 AM by uwe |
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Use of fully separable ECP
Started by MarcMB |
0 Replies
5759 Views |
May 18, 2011, 09:02:16 AM by MarcMB |
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2 Replies
6467 Views |
April 05, 2016, 06:09:34 PM by evgeniy |
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Unrestricted DFT in H2 Dissociation
Started by Wook |
4 Replies
8056 Views |
March 27, 2017, 02:52:24 AM by Wook |
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two-electron integrals
Started by Dawood234 |
0 Replies
343 Views |
May 10, 2024, 06:29:50 PM by Dawood234 |
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2 Replies
7137 Views |
April 13, 2011, 08:04:14 AM by antti_karttunen |
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Two-component calculations
Started by tayed |
0 Replies
5508 Views |
November 28, 2011, 10:46:00 AM by tayed |
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two component DFT calcaulation
Started by lihb734 |
1 Replies
7416 Views |
August 02, 2009, 01:09:26 PM by mpjohans |
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1 Replies
5661 Views |
October 04, 2017, 04:31:43 PM by romarine |
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Triplet scf converges to singlet
Started by akn123 |
1 Replies
3072 Views |
March 26, 2020, 08:28:19 AM by antti_karttunen |
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1 Replies
3579 Views |
July 10, 2023, 07:22:01 PM by uwe |
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total density
Started by muyajt |
0 Replies
7042 Views |
April 14, 2010, 05:04:34 PM by muyajt |
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TM 6.3: problems with ridft (parallel)
Started by t.kerber |
4 Replies
6978 Views |
February 03, 2014, 03:13:38 PM by uwe |
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Test ridft
Started by wojek |
3 Replies
8371 Views |
August 21, 2009, 09:48:01 AM by uwe |
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0 Replies
5881 Views |
December 06, 2012, 12:15:37 PM by vormar |
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2 Replies
6957 Views |
September 22, 2016, 12:51:08 PM by marand |
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Starting guess for Os atom
Started by ghill |
0 Replies
5912 Views |
January 06, 2011, 11:01:29 AM by ghill |
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spin-orbit problem
Started by sazabi |
4 Replies
8384 Views |
August 28, 2013, 04:33:26 PM by Hauke |
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