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Manualy define DFT-D4 ($disp4) parameters
Started by mradon |
2 Replies
147 Views |
May 16, 2022, 12:30:38 PMby mradon |
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D4 - Edisp /kcal,au: NaN NaN
Started by martijn |
3 Replies
146 Views |
May 02, 2022, 08:58:50 PM by uwe |
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2 Replies
490 Views |
March 08, 2022, 05:40:47 AM by prasanta13 |
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Localized Hartree-Fock / Localized DFT?
Started by JakubV |
3 Replies
886 Views |
March 03, 2022, 11:25:09 AM by Arnim |
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DFT-D4 energy for charged systems
Started by cneiss |
3 Replies
219 Views |
March 02, 2022, 10:45:32 AM by uwe |
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Segmentation Faults Using COSMO
Started by Dempsey |
2 Replies
292 Views |
February 18, 2022, 05:02:00 PM by Dempsey |
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2 Replies
336 Views |
February 07, 2022, 03:22:11 PM by ChrisS |
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0 Replies
357 Views |
December 15, 2021, 12:19:56 AM by dsahsah |
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0 Replies
569 Views |
October 01, 2021, 01:06:36 AM by skundu07 |
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Energy decomposition analysis (EDA)
Started by sareeya |
1 Replies
3795 Views |
July 31, 2021, 05:26:27 PM by prasanta13 |
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HF problems with diffuse basis set
Started by mpjohans |
3 Replies
6955 Views |
July 30, 2021, 11:47:32 AM by prasanta13 |
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point charges in a HF-3c calculation
Started by makochman1 |
0 Replies
474 Views |
July 27, 2021, 04:46:42 PM by makochman1 |
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point charge changed problem
Started by chenjinfeng |
1 Replies
799 Views |
April 01, 2021, 03:08:47 PM by uwe |
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RIDFT problem
Started by golden |
3 Replies
1876 Views |
August 17, 2020, 07:13:44 PM by golden |
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2 Replies
1572 Views |
July 01, 2020, 08:18:01 PM by farmaceut |
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Triplet scf converges to singlet
Started by akn123 |
1 Replies
1500 Views |
March 26, 2020, 08:28:19 AM by antti_karttunen |
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ridft+dsp problem with Curium/HOH
Started by corey.taylor |
4 Replies
3652 Views |
November 26, 2019, 11:21:07 AM by corey.taylor |
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<rdiag> error message in dscf
Started by Thomas_Hofer |
2 Replies
9807 Views |
November 04, 2019, 10:58:38 AM by abhijit |
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LibXC index numbers
Started by martijn |
1 Replies
3800 Views |
October 25, 2019, 06:18:59 PM by uwe |
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$firstorder in TM 5.10
Started by l.goerigk |
1 Replies
6450 Views |
July 11, 2019, 02:14:26 PM by cneiss |
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