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Doubts with Molecular Orbitals
Started by inozerox |
3 Replies
6633 Views |
April 02, 2016, 02:54:53 PMby inozerox |
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jobex results in molecule rotation
Started by luyj |
5 Replies
8657 Views |
September 07, 2016, 04:43:02 PM by uwe |
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counterpoise calculation with jobBSSE
Started by marcel |
6 Replies
16239 Views |
October 06, 2016, 05:44:48 PM by christof.haettig |
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3 Replies
9454 Views |
October 06, 2016, 06:01:46 PM by christof.haettig |
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1 Replies
5834 Views |
October 07, 2016, 02:18:45 PM by christof.haettig |
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Geometry optimization of an excited state
Started by dbk80 |
1 Replies
6383 Views |
October 12, 2016, 10:23:09 AM by dbk80 |
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Error in gradient step
Started by marand |
4 Replies
12851 Views |
November 17, 2016, 05:31:26 PM by christof.haettig |
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1 Replies
5710 Views |
February 06, 2017, 09:44:50 AM by gunnar.schmitz |
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QMMM optimization using TURBOMOLE
Started by payelsahu |
0 Replies
6882 Views |
April 20, 2017, 08:58:09 AM by payelsahu |
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0 Replies
6274 Views |
June 17, 2017, 10:54:02 AM by makhlaghi |
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1 Replies
7958 Views |
September 29, 2017, 12:07:15 PM by uwe |
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3 Replies
7459 Views |
March 26, 2019, 10:06:34 AM by uwe |
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0 Replies
4442 Views |
February 12, 2020, 01:34:56 PM by imardio |
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Pointing jobex to use ridft_smp
Started by jfurness |
2 Replies
3958 Views |
August 26, 2020, 06:41:06 PM by jfurness |
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Implicit solvation in GFN2-xTB
Started by dw1032 |
0 Replies
4148 Views |
August 31, 2020, 10:49:11 AM by dw1032 |
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8 Replies
5872 Views |
December 01, 2020, 06:41:36 PM by uwe |
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2 Replies
3831 Views |
March 10, 2021, 11:46:49 AM by Krzmbrzl |
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2 Replies
7132 Views |
June 06, 2021, 12:23:03 AM by JakubV |
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2 Replies
3660 Views |
June 14, 2021, 04:40:04 PM by Arnim |
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UFF with external electric field
Started by JakubV |
0 Replies
3213 Views |
July 31, 2021, 11:20:39 PM by JakubV |
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