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TDDFT excited state optimization fails
Started by basklau |
2 Replies
16448 Views |
July 26, 2016, 05:48:20 PMby JakubV |
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Abnormal termination of egrad
Started by jakob |
1 Replies
10856 Views |
August 09, 2016, 08:51:54 PM by uwe |
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1 Replies
12391 Views |
August 23, 2016, 03:03:00 AM by JakubV |
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0 Replies
9082 Views |
September 21, 2016, 10:43:17 AM by Xiaoyan |
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Temperature of Raman scatt. cross sections
Started by Punix |
0 Replies
8514 Views |
June 09, 2017, 09:34:59 AM by Punix |
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Symmetry of excited states
Started by dcav |
0 Replies
8377 Views |
December 10, 2017, 12:45:02 PM by dcav |
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Subsequent Escf runs - How to?
Started by marcen |
0 Replies
8260 Views |
March 14, 2018, 10:56:15 AM by marcen |
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gradient evaluation error
Started by wasif |
0 Replies
8417 Views |
June 01, 2018, 05:12:29 AM by wasif |
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0 Replies
8111 Views |
April 02, 2019, 10:46:52 AM by rvaliev |
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1 Replies
9591 Views |
August 29, 2019, 04:03:21 PM by finrod |
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TD DFT - excited state natural orbitals
Started by qadir |
5 Replies
16801 Views |
March 19, 2020, 04:28:02 PM by finrod |
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TDDFT with B97-3c
Started by luyj |
0 Replies
7506 Views |
June 12, 2020, 06:22:55 PM by luyj |
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Egrad with TPSSH-functional
Started by fkreu |
1 Replies
8548 Views |
July 14, 2020, 05:44:52 PM by Arnim |
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rigw_contour vs rigw vs GW
Started by martijn |
5 Replies
12794 Views |
August 01, 2020, 11:40:08 AM by chris.hol |
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BSE excitation calculations
Started by martijn |
3 Replies
11243 Views |
August 05, 2020, 11:42:58 AM by chris.hol |
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escf for open-shell
Started by cdicker2 |
2 Replies
11452 Views |
August 27, 2020, 01:18:33 AM by cdicker2 |
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Analysis of BSE excitations
Started by martijn |
3 Replies
11968 Views |
November 07, 2020, 02:13:39 AM by martijn |
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evGW issues
Started by martijn |
6 Replies
14661 Views |
December 21, 2020, 12:24:30 AM by martijn |
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qsGW vs evGW convergence
Started by martijn |
2 Replies
11187 Views |
April 23, 2021, 10:45:55 AM by martijn |
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5 Replies
13431 Views |
May 10, 2021, 02:14:01 PM by chris.hol |
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