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multiple auxiliary basis sets - $trunc option
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klickklack
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2
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322
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July 20, 2010, 04:39:42 PM
by christof.haettig
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fermi and triplet occupation
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moere
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0
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188
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June 22, 2010, 08:43:53 PM
by moere
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point charges and symmetry
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olehtone
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1
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233
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May 19, 2010, 04:15:06 PM
by uwe
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spin-orbit problem
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sazabi
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0
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151
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May 17, 2010, 05:50:48 AM
by sazabi
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How to do a parallel HF-involved DFT calculation?
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sazabi
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2
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244
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May 17, 2010, 05:49:11 AM
by sazabi
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total density
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muyajt
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0
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502
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April 14, 2010, 04:04:34 PM
by muyajt
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How to calculate Isotropic Fermi Contact Couplings?
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FKoehler
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0
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254
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March 30, 2010, 09:04:59 AM
by FKoehler
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Dscf failed: Reading from file number nft failed!
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ylniu
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0
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214
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March 19, 2010, 05:44:08 AM
by ylniu
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Problem with BSSE calculation at DFT level
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dzd
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2
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706
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January 29, 2010, 01:19:02 PM
by dzd
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Problems with dscf when changing the basis set after geometry optimizations
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mapabst
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5
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562
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January 15, 2010, 09:04:04 PM
by uwe
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problems with $fermi /negative HOMO-LUMO gap
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Andi K
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1
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1392
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November 04, 2009, 05:52:22 PM
by uwe
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Test ridft
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wojek
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3
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972
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August 21, 2009, 08:48:01 AM
by uwe
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dscf - problem with 6d basis set?
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kulhanek
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1
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577
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August 21, 2009, 08:45:11 AM
by uwe
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two component DFT calcaulation
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lihb734
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1
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1129
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August 02, 2009, 12:09:26 PM
by mpjohans
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Double-Hybrid Density Functionals (DHDF)
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ok
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3
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1031
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June 08, 2009, 09:53:24 AM
by Arnim
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fatal error in getini--problem in optimization
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ardie
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1
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836
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May 22, 2009, 09:30:59 AM
by uwe
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keeping occupation in dft geometry optimization
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patrikrydberg
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1
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910
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April 14, 2009, 12:41:03 PM
by Arnim
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single point DFT covengercy problem
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gjgj
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1
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801
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April 14, 2009, 12:31:30 PM
by Arnim
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!! WARNING: HOMO-LUMO Gap is negativ !!
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martijn
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1
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1693
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January 28, 2009, 05:19:54 PM
by uwe
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scforbitalshift
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keyari79
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3
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1320
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January 16, 2009, 04:26:50 PM
by christof.haettig
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