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Diabatic calculation
Started by greisen |
0 Replies
19384 Views |
March 21, 2011, 03:14:35 PMby greisen |
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Up to a million dummy atoms
Started by Zessin |
3 Replies
26904 Views |
November 19, 2010, 11:08:48 AM by uwe |
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system charge
Started by wilhelm |
3 Replies
25313 Views |
November 18, 2010, 06:02:19 PM by christof.haettig |
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ired problem
Started by 175116 |
3 Replies
23859 Views |
November 06, 2010, 09:21:06 PM by 175116 |
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Cerium ECP with 46 core electrons
Started by gpetrova |
4 Replies
27230 Views |
September 27, 2010, 03:51:51 PM by gpetrova |
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0 Replies
23898 Views |
September 04, 2010, 02:28:33 PM by wuhen |
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how to assign def-ecp basis set
Started by wuhen |
2 Replies
28013 Views |
September 04, 2010, 02:20:53 PM by wuhen |
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Fragment Multiplicity
Started by Ian K |
0 Replies
22351 Views |
August 17, 2010, 10:21:44 PM by Ian K |
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Very STRANGE error !!!
Started by evgeniy |
1 Replies
20345 Views |
July 21, 2010, 04:11:17 PM by christof.haettig |
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ROHF calculation with define
Started by Morbert |
1 Replies
25444 Views |
July 20, 2010, 05:52:41 PM by christof.haettig |
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0 Replies
18775 Views |
March 26, 2010, 05:58:40 PM by evgeniy |
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1 Replies
24587 Views |
February 15, 2010, 10:33:01 AM by Arnim |
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Optimisation by frozen coordinate
Started by reza.omidyan |
1 Replies
21129 Views |
January 15, 2010, 08:19:35 AM by christof.haettig |
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1 Replies
21888 Views |
November 24, 2009, 12:24:17 PM by christof.haettig |
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setting ECPs: define vs TmoleX
Started by ekirillov |
1 Replies
23304 Views |
November 24, 2009, 10:48:02 AM by christof.haettig |
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Cant change stretch value
Started by janwahl |
2 Replies
30429 Views |
October 12, 2009, 11:59:47 AM by uwe |
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cant find all internal coordinates
Started by janwahl |
2 Replies
30832 Views |
September 07, 2009, 12:36:25 PM by janwahl |
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User-defined functionals
Started by lien.bentein |
5 Replies
38510 Views |
August 04, 2009, 10:23:53 AM by uwe |
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Modifying basis functions
Started by jmmckel |
1 Replies
27353 Views |
May 22, 2009, 01:06:23 PM by andreas |
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desy and eps units
Started by lopez |
1 Replies
24334 Views |
May 06, 2009, 09:07:55 PM by andreas |
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