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Error when using ghost atoms
Started by macrauha |
1 Replies
6188 Views |
September 15, 2015, 04:06:02 PMby Arnim |
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point charges in a HF-3c calculation
Started by makochman1 |
0 Replies
2925 Views |
July 27, 2021, 04:46:42 PM by makochman1 |
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5 Replies
9066 Views |
January 15, 2010, 09:04:04 PM by uwe |
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1 Replies
6149 Views |
May 05, 2014, 08:20:32 PM by mpjohans |
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error in dscf with ghost atom (with basis)
Started by marand |
2 Replies
7395 Views |
November 08, 2012, 09:38:25 AM by marand |
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2 Replies
6950 Views |
September 22, 2016, 12:51:08 PM by marand |
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Printing out two electron integrals
Started by MarcMB |
1 Replies
6565 Views |
August 11, 2011, 06:13:17 PM by christof.haettig |
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Use of fully separable ECP
Started by MarcMB |
0 Replies
5755 Views |
May 18, 2011, 09:02:16 AM by MarcMB |
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3 Replies
9219 Views |
January 11, 2009, 12:54:25 PM by christof.haettig |
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RI for hybrid DFT
Started by Marisa |
4 Replies
12073 Views |
October 07, 2008, 02:13:38 PM by Marisa |
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D4 - Edisp /kcal,au: NaN NaN
Started by martijn |
3 Replies
4332 Views |
May 02, 2022, 08:58:50 PM by uwe |
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!! WARNING: HOMO-LUMO Gap is negativ !!
Started by martijn |
1 Replies
8923 Views |
January 28, 2009, 05:19:54 PM by uwe |
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LibXC index numbers
Started by martijn |
1 Replies
5702 Views |
October 25, 2019, 06:18:59 PM by uwe |
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ERROR in dscf step
Started by Mik |
2 Replies
7115 Views |
October 14, 2011, 06:24:28 PM by Mik |
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fermi and triplet occupation
Started by moere |
1 Replies
7444 Views |
October 25, 2010, 01:10:46 PM by Arnim |
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4 Replies
10626 Views |
August 07, 2008, 12:22:29 AM by christof.haettig |
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dscf ended abnormally - use higher ndi19 !
Started by monika |
1 Replies
12136 Views |
March 23, 2007, 02:17:27 PM by uwe |
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HF problems with diffuse basis set
Started by mpjohans |
3 Replies
8663 Views |
July 30, 2021, 11:47:32 AM by prasanta13 |
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Manualy define DFT-D4 ($disp4) parameters
Started by mradon |
2 Replies
4482 Views |
May 16, 2022, 12:30:38 PM by mradon |
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total density
Started by muyajt |
0 Replies
7038 Views |
April 14, 2010, 05:04:34 PM by muyajt |
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