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Cerium ECP with 46 core electrons
Started by gpetrova |
4 Replies
12851 Views |
September 27, 2010, 03:51:51 PMby gpetrova |
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0 Replies
10552 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
10272 Views |
September 04, 2010, 02:20:53 PM by wuhen |
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Fragment Multiplicity
Started by Ian K |
0 Replies
8677 Views |
August 17, 2010, 10:21:44 PM by Ian K |
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Very STRANGE error !!!
Started by evgeniy |
1 Replies
8810 Views |
July 21, 2010, 04:11:17 PM by christof.haettig |
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ROHF calculation with define
Started by Morbert |
1 Replies
9431 Views |
July 20, 2010, 05:52:41 PM by christof.haettig |
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0 Replies
8743 Views |
March 26, 2010, 05:58:40 PM by evgeniy |
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1 Replies
8957 Views |
February 15, 2010, 10:33:01 AM by Arnim |
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Optimisation by frozen coordinate
Started by reza.omidyan |
1 Replies
9290 Views |
January 15, 2010, 08:19:35 AM by christof.haettig |
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1 Replies
9496 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
10488 Views |
November 24, 2009, 10:48:02 AM by christof.haettig |
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Cant change stretch value
Started by janwahl |
2 Replies
9976 Views |
October 12, 2009, 11:59:47 AM by uwe |
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cant find all internal coordinates
Started by janwahl |
2 Replies
10700 Views |
September 07, 2009, 12:36:25 PM by janwahl |
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User-defined functionals
Started by lien.bentein |
5 Replies
17266 Views |
August 04, 2009, 10:23:53 AM by uwe |
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Modifying basis functions
Started by jmmckel |
1 Replies
9690 Views |
May 22, 2009, 01:06:23 PM by andreas |
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desy and eps units
Started by lopez |
1 Replies
9429 Views |
May 06, 2009, 09:07:55 PM by andreas |
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setting for rimp2 caculation with ricc2
Started by YangSiYa |
3 Replies
11676 Views |
February 05, 2009, 02:22:12 PM by christof.haettig |
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HOMO-LUMO gap
Started by sca |
0 Replies
9169 Views |
January 15, 2009, 09:05:51 PM by sca |
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Reading a weird basis set
Started by Kiwinator |
2 Replies
10945 Views |
January 08, 2009, 03:54:10 PM by Kiwinator |
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Optimization with frozen coordinates
Started by juanjo |
3 Replies
12299 Views |
November 24, 2008, 06:17:38 PM by juanjo |
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