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how to add CAM-B3LYP functionals in trubomole program
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wuhen
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0
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16
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September 04, 2010, 01:28:33 PM
by wuhen
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how to assign def-ecp basis set
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wuhen
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2
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106
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September 04, 2010, 01:20:53 PM
by wuhen
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Fragment Multiplicity
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Ian K
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0
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66
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August 17, 2010, 09:21:44 PM
by Ian K
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Very STRANGE error !!!
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evgeniy
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1
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89
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July 21, 2010, 03:11:17 PM
by christof.haettig
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ROHF calculation with define
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Morbert
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1
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218
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July 20, 2010, 04:52:41 PM
by christof.haettig
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How to prevent changing the cartesians when generating internal coordinates
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evgeniy
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0
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524
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March 26, 2010, 05:58:40 PM
by evgeniy
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How can I get force data for x,y and z coordinate?
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wanchem
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1
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507
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February 15, 2010, 10:33:01 AM
by Arnim
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Optimisation by frozen coordinate
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reza.omidyan
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1
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570
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January 15, 2010, 08:19:35 AM
by christof.haettig
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Generating start guess for embedded cluster
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tonner
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0
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478
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December 01, 2009, 06:22:10 AM
by tonner
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EHT dimension problem
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Raffaele Credendino
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1
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480
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November 30, 2009, 10:52:37 AM
by antti_karttunen
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Define crashes while setting up TD-DFT calcs with "zero vector in <clnvec>"
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martijn
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1
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552
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November 24, 2009, 12:24:17 PM
by christof.haettig
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setting ECPs: define vs TmoleX
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ekirillov
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1
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521
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November 24, 2009, 10:48:02 AM
by christof.haettig
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Cant change stretch value
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janwahl
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2
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727
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October 12, 2009, 10:59:47 AM
by uwe
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cant find all internal coordinates
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janwahl
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2
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951
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September 07, 2009, 11:36:25 AM
by janwahl
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Up to a million dummy atoms
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Zessin
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0
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537
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August 07, 2009, 12:24:46 PM
by Zessin
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User-defined functionals
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lien.bentein
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5
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2084
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August 04, 2009, 09:23:53 AM
by uwe
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Modifying basis functions
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jmmckel
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1
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1100
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May 22, 2009, 12:06:23 PM
by andreas
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desy and eps units
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lopez
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1
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877
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May 06, 2009, 08:07:55 PM
by andreas
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setting for rimp2 caculation with ricc2
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YangSiYa
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3
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1986
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February 05, 2009, 02:22:12 PM
by christof.haettig
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iaut gives wrong coordinate value
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resofidentity
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1
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1076
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January 26, 2009, 05:35:15 PM
by uwe
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