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QMMM optimization using TURBOMOLE
Started by payelsahu |
0 Replies
7059 Views |
April 20, 2017, 08:58:09 AMby payelsahu |
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FROG module
Started by Olynes |
1 Replies
6882 Views |
January 16, 2015, 10:03:44 AM by uwe |
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No convergence with COSMO-RS
Started by mwoch |
0 Replies
5521 Views |
December 04, 2013, 02:28:04 PM by mwoch |
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1 Replies
5827 Views |
February 06, 2017, 09:44:50 AM by gunnar.schmitz |
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Basic AIMD setup
Started by mpjohans |
1 Replies
7804 Views |
October 31, 2008, 03:43:11 PM by selliott |
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metastase
Started by Matteo Guglielmi |
2 Replies
9707 Views |
February 27, 2009, 02:51:35 AM by Matteo Guglielmi |
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8 Replies
6069 Views |
December 01, 2020, 06:41:36 PM by uwe |
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ERROR in convgrep step
Started by martijn |
2 Replies
3504 Views |
November 23, 2021, 11:44:57 PM by martijn |
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1 Replies
2708 Views |
February 04, 2024, 08:34:55 PM by flzheng525 |
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counterpoise calculation with jobBSSE
Started by marcel |
6 Replies
16338 Views |
October 06, 2016, 05:44:48 PM by christof.haettig |
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IRC calculation
Started by marcel |
0 Replies
7257 Views |
September 09, 2008, 10:28:17 PM by marcel |
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Error in gradient step
Started by marand |
4 Replies
12951 Views |
November 17, 2016, 05:31:26 PM by christof.haettig |
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0 Replies
6450 Views |
June 17, 2017, 10:54:02 AM by makhlaghi |
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DFT+D geometry optimization
Started by lyzhu |
5 Replies
11622 Views |
November 05, 2009, 08:36:33 PM by dlchen |
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doublet excited state optimization
Started by lyzhu |
0 Replies
7088 Views |
December 15, 2009, 04:50:42 PM by lyzhu |
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jobex results in molecule rotation
Started by luyj |
5 Replies
8777 Views |
September 07, 2016, 04:43:02 PM by uwe |
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finding saddle points with jobex -trans
Started by lsikk |
3 Replies
12115 Views |
May 01, 2007, 11:34:27 AM by antti_karttunen |
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0 Replies
8453 Views |
February 25, 2007, 08:17:45 PM by Lohengrin |
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temperature in molecular dynamics
Started by LLeppert |
1 Replies
6541 Views |
February 09, 2012, 03:27:09 PM by Arnim |
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2 Replies
10179 Views |
April 24, 2007, 09:28:41 PM by lasermichel |
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