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[HowTo] Generate NTOs from TDDFT
Started by finrod |
5 Replies
3088 Views |
November 30, 2023, 08:31:47 PMby shafikoff |
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5 Replies
2198 Views |
November 28, 2023, 11:43:29 AM by uwe |
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Population analysis new vs old (moloch)
Started by Robin1991 |
1 Replies
320 Views |
September 28, 2023, 06:20:05 PM by Arnim |
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How to generat file47 for gennbo (NBO7)
Started by KrisR |
5 Replies
6634 Views |
July 13, 2023, 09:31:44 AM by KrisR |
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freeH partition function calculation
Started by Dempsey |
3 Replies
285 Views |
July 11, 2023, 07:43:33 PM by Dempsey |
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2 Replies
383 Views |
May 31, 2023, 12:33:41 PM by Dempsey |
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0 Replies
633 Views |
September 15, 2022, 10:38:37 AM by t-iwasa |
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TDDFT-Transition densities
Started by Pandiselvi |
1 Replies
838 Views |
September 15, 2022, 10:35:28 AM by t-iwasa |
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6 Replies
996 Views |
July 11, 2022, 01:11:21 PM by prasanta13 |
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plt tool mislabelling atoms with ECPs
Started by Dempsey |
1 Replies
773 Views |
May 14, 2022, 10:18:52 PM by uwe |
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6 Replies
1917 Views |
March 10, 2022, 01:16:19 PM by prasanta13 |
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What does the output of freeH mean?
Started by Dempsey |
2 Replies
1167 Views |
March 07, 2022, 11:03:26 AM by Dempsey |
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QTAIM for periodic calculations
Started by max_sam |
0 Replies
976 Views |
December 02, 2021, 04:59:06 PM by max_sam |
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1 Replies
1318 Views |
August 26, 2021, 10:07:16 AM by Arnim |
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intrinsic-atomic dipole moment
Started by Mohammad |
0 Replies
1625 Views |
December 05, 2020, 09:04:32 PM by Mohammad |
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3 Replies
1883 Views |
October 22, 2020, 05:47:13 PM by jfurness |
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Different results between t2x and t2x -c
Started by rkloditz |
2 Replies
1736 Views |
October 09, 2020, 11:05:06 AM by rkloditz |
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Cube file export: erroneous shift?
Started by sheidrich |
2 Replies
5048 Views |
May 23, 2019, 05:21:46 PM by sheidrich |
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hyperpolarizability
Started by jtravers |
1 Replies
3168 Views |
April 23, 2019, 11:27:48 AM by Arnim |
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Set multiplicity on Turbomole
Started by Glxblt76 |
1 Replies
3134 Views |
April 23, 2019, 11:25:58 AM by Arnim |
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