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freeH partition function calculation
Started by Dempsey |
3 Replies
2466 Views |
July 11, 2023, 07:43:33 PMby Dempsey |
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Population analysis new vs old (moloch)
Started by Robin1991 |
2 Replies
2477 Views |
March 24, 2024, 05:57:16 PM by christof.haettig |
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2 Replies
2537 Views |
May 31, 2023, 12:33:41 PM by Dempsey |
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0 Replies
2744 Views |
September 15, 2022, 10:38:37 AM by t-iwasa |
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plt tool mislabelling atoms with ECPs
Started by Dempsey |
1 Replies
2856 Views |
May 14, 2022, 10:18:52 PM by uwe |
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TDDFT-Transition densities
Started by Pandiselvi |
1 Replies
2976 Views |
September 15, 2022, 10:35:28 AM by t-iwasa |
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QTAIM for periodic calculations
Started by max_sam |
0 Replies
3040 Views |
December 02, 2021, 04:59:06 PM by max_sam |
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6 Replies
3254 Views |
July 11, 2022, 01:11:21 PM by prasanta13 |
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What does the output of freeH mean?
Started by Dempsey |
2 Replies
3339 Views |
March 07, 2022, 11:03:26 AM by Dempsey |
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Hirshfeld charges
Started by Andreas Heyden |
1 Replies
3358 Views |
February 27, 2019, 08:21:44 PM by uwe |
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1 Replies
3421 Views |
August 26, 2021, 10:07:16 AM by Arnim |
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intrinsic-atomic dipole moment
Started by Mohammad |
0 Replies
3698 Views |
December 05, 2020, 09:04:32 PM by Mohammad |
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Different results between t2x and t2x -c
Started by rkloditz |
2 Replies
3881 Views |
October 09, 2020, 11:05:06 AM by rkloditz |
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Electrostatic potential
Started by djelenfi |
2 Replies
3887 Views |
March 28, 2019, 04:56:42 PM by djelenfi |
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3 Replies
4033 Views |
October 22, 2020, 05:47:13 PM by jfurness |
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6 Replies
4268 Views |
March 10, 2022, 01:16:19 PM by prasanta13 |
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EDD visualization
Started by valienpo |
4 Replies
4276 Views |
February 28, 2019, 02:36:47 PM by valienpo |
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0 Replies
4600 Views |
April 21, 2011, 04:08:40 PM by pandaaka |
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5 Replies
4658 Views |
November 28, 2023, 11:43:29 AM by uwe |
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B3LYP orbitals
Started by tayed |
0 Replies
4872 Views |
April 12, 2012, 05:08:52 PM by tayed |
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