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TDDFT-Transition densities
Started by Pandiselvi |
0 Replies
100 Views |
May 19, 2022, 08:39:52 AMby Pandiselvi |
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plt tool mislabelling atoms with ECPs
Started by Dempsey |
1 Replies
118 Views |
May 14, 2022, 10:18:52 PM by uwe |
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6 Replies
749 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
254 Views |
March 07, 2022, 11:03:26 AM by Dempsey |
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QTAIM for periodic calculations
Started by max_sam |
0 Replies
390 Views |
December 02, 2021, 04:59:06 PM by max_sam |
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1 Replies
659 Views |
August 26, 2021, 10:07:16 AM by Arnim |
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3 Replies
981 Views |
May 26, 2021, 05:03:58 PM by uwe |
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intrinsic-atomic dipole moment
Started by Mohammad |
0 Replies
1027 Views |
December 05, 2020, 09:04:32 PM by Mohammad |
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3 Replies
1213 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
1095 Views |
October 09, 2020, 11:05:06 AM by rkloditz |
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[HowTo] Generate NTOs from TDDFT
Started by finrod |
0 Replies
2029 Views |
March 17, 2020, 11:08:54 AM by finrod |
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How to generat file47 for gennbo (NBO7)
Started by KrisR |
4 Replies
5418 Views |
July 18, 2019, 02:56:45 PM by KrisR |
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Cube file export: erroneous shift?
Started by sheidrich |
2 Replies
4213 Views |
May 23, 2019, 05:21:46 PM by sheidrich |
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hyperpolarizability
Started by jtravers |
1 Replies
2542 Views |
April 23, 2019, 11:27:48 AM by Arnim |
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Set multiplicity on Turbomole
Started by Glxblt76 |
1 Replies
2475 Views |
April 23, 2019, 11:25:58 AM by Arnim |
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Electrostatic potential
Started by djelenfi |
2 Replies
2888 Views |
March 28, 2019, 04:56:42 PM by djelenfi |
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EDD visualization
Started by valienpo |
4 Replies
3248 Views |
February 28, 2019, 02:36:47 PM by valienpo |
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Hirshfeld charges
Started by Andreas Heyden |
1 Replies
2448 Views |
February 27, 2019, 08:21:44 PM by uwe |
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1 Replies
5473 Views |
November 17, 2016, 05:21:19 PM by christof.haettig |
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1 Replies
4442 Views |
October 07, 2016, 02:22:23 PM by christof.haettig |
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