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using RI with hybrid functionals
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doguapo
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1
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139
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August 06, 2010, 08:03:14 PM
by uwe
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recompute hessian every n steps in -trans
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jbaltrus
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1
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86
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July 26, 2010, 11:36:21 AM
by Arnim
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Excited state optimization
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Beverly
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5
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339
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July 24, 2010, 05:29:00 AM
by jbaltrus
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CC2 optimizations and bond lengths
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wilhelm
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1
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265
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July 20, 2010, 04:43:18 PM
by christof.haettig
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-ex statpt, large gradient, small energy, no convergence
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jbaltrus
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1
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159
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May 19, 2010, 06:40:40 PM
by jbaltrus
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doublet excited state optimization
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lyzhu
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0
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1409
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December 15, 2009, 04:50:42 PM
by lyzhu
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DFT+D geometry optimization
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lyzhu
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5
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1208
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November 05, 2009, 08:36:33 PM
by dlchen
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Is there (MD) studies where the frog module was employed?
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evgeniy
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2
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607
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October 27, 2009, 04:05:44 PM
by evgeniy
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How to use freeh on single-atom radical?
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willows9803
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2
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657
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October 12, 2009, 02:55:55 PM
by willows9803
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How to keep all steps of electronic structure calculations in MD
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evgeniy
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0
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428
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October 08, 2009, 05:16:38 PM
by evgeniy
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How to specify the "delta t" for molecular dynamcis calculations?
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evgeniy
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0
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395
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October 05, 2009, 03:04:43 PM
by evgeniy
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minimum energey crossing point (mecp)
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adam.kubas
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0
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493
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September 13, 2009, 10:37:19 AM
by adam.kubas
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Optimization error with symmetry
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ylniu
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0
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1199
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July 09, 2009, 08:09:12 AM
by ylniu
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Is TZVP a proper basis set for ionic compound during optimization?
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Guangyue
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0
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582
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June 30, 2009, 06:29:34 AM
by Guangyue
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Use of $m-matrix directive to fix certain cartesians during optimization
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evgeniy
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0
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551
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June 19, 2009, 10:21:01 AM
by evgeniy
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Optimized geometry
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175116
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1
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1593
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March 10, 2009, 09:44:31 PM
by uwe
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metastase
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matteo
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2
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1150
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February 27, 2009, 02:51:35 AM
by matteo
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Turbomole in two different machines
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kmkumar
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1
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1032
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February 05, 2009, 03:29:58 PM
by christof.haettig
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Excited state optimizations: General questions
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tom
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1
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1689
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January 11, 2009, 12:58:30 PM
by christof.haettig
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RIMP2 calculations - in which file is resulting optimized geometry?
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cumputerman
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1
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1417
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January 11, 2009, 12:17:23 PM
by christof.haettig
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