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Egrad with TPSSH-functional
Started by fkreu |
1 Replies
3659 Views |
July 14, 2020, 05:44:52 PMby Arnim |
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TDDFT with B97-3c
Started by luyj |
0 Replies
2867 Views |
June 12, 2020, 06:22:55 PM by luyj |
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TD DFT - excited state natural orbitals
Started by qadir |
5 Replies
9829 Views |
March 19, 2020, 04:28:02 PM by finrod |
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1 Replies
4582 Views |
August 29, 2019, 04:03:21 PM by finrod |
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0 Replies
3686 Views |
April 02, 2019, 10:46:52 AM by rvaliev |
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gradient evaluation error
Started by wasif |
0 Replies
4143 Views |
June 01, 2018, 05:12:29 AM by wasif |
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Subsequent Escf runs - How to?
Started by marcen |
0 Replies
3951 Views |
March 14, 2018, 10:56:15 AM by marcen |
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Symmetry of excited states
Started by dcav |
0 Replies
4187 Views |
December 10, 2017, 12:45:02 PM by dcav |
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Temperature of Raman scatt. cross sections
Started by Punix |
0 Replies
4356 Views |
June 09, 2017, 09:34:59 AM by Punix |
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0 Replies
4800 Views |
September 21, 2016, 10:43:17 AM by Xiaoyan |
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1 Replies
7799 Views |
August 23, 2016, 03:03:00 AM by JakubV |
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Abnormal termination of egrad
Started by jakob |
1 Replies
5904 Views |
August 09, 2016, 08:51:54 PM by uwe |
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TDDFT excited state optimization fails
Started by basklau |
2 Replies
11108 Views |
July 26, 2016, 05:48:20 PM by JakubV |
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4 Replies
15981 Views |
April 21, 2016, 04:04:03 PM by JakubV |
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1 Replies
5336 Views |
November 20, 2015, 03:52:19 PM by christof.haettig |
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3 Replies
7214 Views |
October 21, 2015, 10:51:43 PM by christof.haettig |
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1 Replies
5471 Views |
October 01, 2015, 10:54:00 AM by christof.haettig |
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Strange excitations while using desy
Started by Kwiatkowski |
1 Replies
5178 Views |
October 01, 2015, 10:34:26 AM by christof.haettig |
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0 Replies
5361 Views |
February 06, 2015, 02:00:28 PM by Leprechaum |
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2 Replies
6336 Views |
February 05, 2015, 06:48:12 PM by Jerry |
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