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What does the output of freeH mean?
Started by Dempsey |
7 Replies
51731 Views |
July 25, 2025, 12:19:19 AMby uwe |
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natural charge TURBOMOLE vs Gaussian16
Started by t-iwasa |
1 Replies
26573 Views |
October 30, 2024, 05:33:37 AM by t-iwasa |
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0 Replies
24607 Views |
August 22, 2024, 11:30:22 AM by marand |
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Molecular orbitals of excited states
Started by shafikoff |
0 Replies
23160 Views |
August 21, 2024, 12:16:14 AM by shafikoff |
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0 Replies
23331 Views |
August 16, 2024, 04:33:05 PM by eimear.madden |
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hybrid functional and bandgap.
Started by Wonseok |
2 Replies
29543 Views |
August 13, 2024, 03:52:43 PM by Wonseok |
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How to generat file47 for gennbo (NBO7)
Started by KrisR |
6 Replies
54427 Views |
March 24, 2024, 06:00:38 PM by christof.haettig |
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Population analysis new vs old (moloch)
Started by Robin1991 |
2 Replies
33784 Views |
March 24, 2024, 05:57:16 PM by christof.haettig |
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[HowTo] Generate NTOs from TDDFT
Started by finrod |
6 Replies
50988 Views |
December 25, 2023, 09:51:28 PM by shafikoff |
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5 Replies
44680 Views |
November 28, 2023, 11:43:29 AM by uwe |
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freeH partition function calculation
Started by Dempsey |
3 Replies
31798 Views |
July 11, 2023, 07:43:33 PM by Dempsey |
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2 Replies
28372 Views |
May 31, 2023, 12:33:41 PM by Dempsey |
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0 Replies
25038 Views |
September 15, 2022, 10:38:37 AM by t-iwasa |
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TDDFT-Transition densities
Started by Pandiselvi |
1 Replies
28385 Views |
September 15, 2022, 10:35:28 AM by t-iwasa |
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6 Replies
40130 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
25481 Views |
May 14, 2022, 10:18:52 PM by uwe |
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6 Replies
41719 Views |
March 10, 2022, 01:16:19 PM by prasanta13 |
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QTAIM for periodic calculations
Started by max_sam |
0 Replies
25164 Views |
December 02, 2021, 04:59:06 PM by max_sam |
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1 Replies
24670 Views |
August 26, 2021, 10:07:16 AM by Arnim |
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intrinsic-atomic dipole moment
Started by Mohammad |
0 Replies
26253 Views |
December 05, 2020, 09:04:32 PM by Mohammad |
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