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B-p86 functional in Turbomole
Started by zahra |
2 Replies
7111 Views |
February 17, 2017, 12:15:23 PMby zahra |
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setting ECPs: define vs TmoleX
Started by ekirillov |
1 Replies
7092 Views |
November 24, 2009, 10:48:02 AM by christof.haettig |
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4 Replies
7037 Views |
August 15, 2018, 06:15:42 PM by uwe |
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3 Replies
6964 Views |
May 23, 2012, 06:44:49 PM by antti_karttunen |
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1 Replies
6886 Views |
December 07, 2011, 10:04:35 AM by flabia |
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2 Replies
6849 Views |
June 13, 2018, 12:32:43 AM by martijn |
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Using define without changing angles
Started by AndrijaG |
1 Replies
6823 Views |
October 06, 2016, 05:51:18 PM by christof.haettig |
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how to assign def-ecp basis set
Started by wuhen |
2 Replies
6774 Views |
September 04, 2010, 02:20:53 PM by wuhen |
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No cc-pVDZ-PP auxiliary basis for Iridium
Started by evgeniy |
0 Replies
6755 Views |
June 01, 2017, 01:46:39 PM by evgeniy |
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error in definite matrix
Started by ztehrani |
0 Replies
6582 Views |
May 12, 2017, 01:00:56 PM by ztehrani |
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Bug in damp within DEFINE script?
Started by Glxblt76 |
2 Replies
6528 Views |
April 02, 2019, 07:06:17 AM by Glxblt76 |
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0 Replies
6487 Views |
March 10, 2017, 05:09:40 PM by footballplayer |
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gridsize and scfconv
Started by mboehme |
1 Replies
6453 Views |
February 14, 2013, 02:04:32 PM by Hauke |
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0 Replies
6401 Views |
June 02, 2008, 05:54:01 PM by christof.haettig |
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Cant change stretch value
Started by janwahl |
2 Replies
6380 Views |
October 12, 2009, 11:59:47 AM by uwe |
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Modifying basis functions
Started by jmmckel |
1 Replies
6338 Views |
May 22, 2009, 01:06:23 PM by andreas |
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system charge
Started by wilhelm |
3 Replies
6251 Views |
November 18, 2010, 06:02:19 PM by christof.haettig |
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Turbmole define error
Started by saikat403 |
1 Replies
6210 Views |
September 20, 2019, 03:47:06 PM by uwe |
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1 Replies
6208 Views |
November 24, 2009, 12:24:17 PM by christof.haettig |
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desy and eps units
Started by lopez |
1 Replies
6074 Views |
May 06, 2009, 09:07:55 PM by andreas |
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