June 2014 Archives by subject

• Messages sorted by: [ thread ] [ author ] [ date ]
• More info on this list...

Starting: Mon Jun 2 12:48:52 UTC 2014
Ending: Mon Jun 30 15:37:17 UTC 2014
Messages: 128

• [CP2K:2281] Re: cp2k and Bader analysis   wolfshow
• [CP2K:5355] Re: Energy Problem   hut... at chem.uzh.ch
• [CP2K:5355] Re: Energy Problem   Pankaj Mishra
• [CP2K:5357] Temperature increased during CONSTRAINT MD calculation   hut... at chem.uzh.ch
• [CP2K:5357] Temperature increased during CONSTRAINT MD calculation   bharat
• [CP2K:5358] Re: Implementing new functionals   hut... at chem.uzh.ch
• [CP2K:5362] Re: Energy Problem   Rafał Roszak
• [CP2K:5365] Re: Implementing new functionals   hut... at chem.uzh.ch
• [CP2K:5368] Re: Implementing new functionals   hut... at chem.uzh.ch
• [CP2K:5373] Re: cp2k and libxc   hut... at chem.uzh.ch
• [CP2K:5375] density   marcella Iannuzzi
• [CP2K:5377] PADE xc_function calculate hydrogen bond and weak interaction   hut... at chem.uzh.ch
• [CP2K:5377] PADE xc_function calculate hydrogen bond and weak interaction   杨宇红
• [CP2K:5377] PADE xc_function calculate hydrogen bond and weak interaction   杨宇红
• [CP2K:5386] Re: SCF energy not identical to result of final energy of geometry optimization   hut... at chem.uzh.ch
• [CP2K:5389] CUTTOFF and REL_CUTTOFF for large molecular system   hut... at chem.uzh.ch
• [CP2K:5389] CUTTOFF and REL_CUTTOFF for large molecular system   Tobias Kraemer
• [CP2K:5390] Pseudopotential for M06-L   hut... at chem.uzh.ch
• [CP2K:5392] How can I get the temperature converged in MD calculation (NVT) for system having H atoms?   Ari Paavo Seitsonen
• [CP2K:5392] How can I get the temperature converged in MD calculation (NVT) for system having H atoms?   Jingyun Ye
• [CP2K:5392] How can I get the temperature converged in MD calculation (NVT) for system having H atoms?   Jingyun Ye
• [CP2K:5396] speeding up scf with OT   hut... at chem.uzh.ch
• [CP2K:5400] BLYP Geometry Optimization Problem for CO2-H2O dimer   hut... at chem.uzh.ch
• [CP2K:5400] BLYP Geometry Optimization Problem for CO2-H2O dimer   Hang Xiao
• [CP2K:5406] file of density   Ari Paavo Seitsonen
• [CP2K:5411] Re: Pseudopotential for M06-L   hut... at chem.uzh.ch
• [CP2K:5412] Re: Implementing new functionals   hut... at chem.uzh.ch
• [CP2K:5413] new functional of the" Tran-Blaha"   hut... at chem.uzh.ch
• [CP2K:5419] What's the reason cause the energy of last image increase after BAND optimization converged for transition state search?   Teodoro Laino
• [CP2K:5419] What's the reason cause the energy of last image increase after BAND optimization converged for transition state search?   Jingyun Ye
• [CP2K:5421] Binding energy of graphene bilayer: CHARMM vs. DFT-D3   hut... at chem.uzh.ch
• [CP2K:5421] Binding energy of graphene bilayer: CHARMM vs. DFT-D3   Robert Yang
• [CP2K:5421] Binding energy of graphene bilayer: CHARMM vs. DFT-D3   Leopold Talirz
• [CP2K:5426] Re: Pseudopotential for M06-L   hut... at chem.uzh.ch
• [CP2K:5434] MP2 optimization problem No forces/gradients for LSD.mp2.F line 231   Michael Banck
• [CP2K:5434] MP2 optimization problem No forces/gradients for LSD.mp2.F line 231   Bin Gu
• [CP2K:5438] TDDFT in QM/MM   hut... at chem.uzh.ch
• [CP2K:5441] Re: MD crashes: how to restart   Jörg Saßmannshausen
• [CP2K:5452] Re: Monte carlo simulations   sajid iqbal
• [CP2K:5460] Re: Error printing LUMO cube files   carlo antonio pignedoli
• [CP2K:5462] Pseudopotential for M06-L   Christopher Knight
• [CP2K:5470] Pseudopotential for M06-L   Christopher Knight
• [CP2K:5472] Pseudopotential for M06-L   Christopher Knight
• [CP2K:5476] Re: Obtaining greater resolution of electron density beyond STRIDE 1   monde sinxi
• [CP2K:5479] How to calculate charge difference along the axis perpendicular to the surface   hut... at chem.uzh.ch
• [CP2K:5480] How to calculate charge difference along the axis perpendicular to the surface   SRKC Sharma Yamijala
• Binding energy of graphene bilayer: CHARMM vs. DFT-D3   Robert Yang
• BLYP Geometry Optimization Problem for CO2-H2O dimer   Hang Xiao
• cp2k and libxc   Mathias Schumacher
• cp2k and libxc   Mathias Schumacher
• CUTTOFF and REL_CUTTOFF for large molecular system   Tobias Kraemer
• density   celio angel
• Electrical Field issue   Yiming Yang
• Electrical Field issue   Pankaj Mishra
• Electrical Field issue   Yiming Yang
• Energy Problem   Pankaj Mishra
• Error printing LUMO cube files   carlo antonio pignedoli
• Error printing LUMO cube files   Matthias Krack
• Error printing LUMO cube files   Marcella Iannuzzi
• Error printing LUMO cube files   Matt W
• file of density   celio angel
• file of wave function   celio angel
• frequency calculations for non-orhorhombic in TRAVIS   satya
• GTH Basis Sets for Krypton/Xenon   Stephen Osborne
• help, DFT + U affect the parameters of the cell !   mohamed khuili
• help, DFT + U affect the parameters of the cell !   Matthias Krack
• help, DFT + U affect the parameters of the cell !   mohamed khuili
• help, DFT + U affect the parameters of the cell !   Matthias Krack
• help, DFT + U affect the parameters of the cell !   mohamed khuili
• help, DFT + U affect the parameters of the cell !   Matthias Krack
• help, to developers cp2k   mohamed khuili
• Heraeus Seminar on Solvation Science   Rachel Glaves
• How to calculate charge difference along the axis perpendicular to the surface   SRKC Sharma Yamijala
• how to get the "total" electron density   wolfshow
• how to install libsmm without queuing system   Alfio Lazzaro
• How to realize spin-polarized single-atom calculation?   Enlong Liu
• Implementing new functionals   August Melcher
• Implementing new functionals   August Melcher
• Implementing new functionals   August Melcher
• Implementing new functionals   August Melcher
• Implementing new functionals   August Melcher
• LSD and MULTIPLICITY can not work together?   Enlong Liu
• LSD and MULTIPLICITY can not work together?   Matthias Krack
• LSD and MULTIPLICITY can not work together?   Enlong Liu
• LSD and MULTIPLICITY can not work together?   Matthias Krack
• LSD and MULTIPLICITY can not work together?   Enlong Liu
• LSD and MULTIPLICITY can not work together?   Matthias Krack
• MD crashes: how to restart   Jörg Saßmannshausen
• MD crashes: how to restart   Matthias Krack
• Molecular Polarizability   August Melcher
• Monte carlo simulations   sajid iqbal
• Monte carlo simulations   Matt McGrath
• MP2 optimization problem No forces/gradients for LSD.mp2.F line 231   Bin Gu
• NEB calculations with Quickstep, end point strucutre shifted   Wojtek
• new functional of the" Tran-Blaha"   mohamed khuili
• new functional of the" Tran-Blaha"   mohamed khuili
• Obtaining greater resolution of electron density beyond STRIDE 1   monde sinxi
• Obtaining greater resolution of electron density beyond STRIDE 1   Matt W
• PADE xc_function calculate hydrogen bond and weak interaction   杨宇红
• Parameter choice for GAPW   Ali Akbari
• Parameter choice for GAPW   Marcella Iannuzzi
• Parameter choice for GAPW   Ali Akbari
• Parameter choice for GAPW   Marcella Iannuzzi
• polarizability calculations   satya
• problem building libint   Wadud Miah
• problem building libint   Wadud Miah
• probleme with converging in energy   celio angel
• probleme with converging in energy   M. Brehm
• Pseudopotential for M06-L   August Melcher
• Pseudopotential for M06-L   August Melcher
• Pseudopotential for M06-L   August Melcher
• Pseudopotential for M06-L   August Melcher
• Pseudopotential for M06-L   August Melcher
• Pseudopotential for M06-L   August Melcher
• Questions about DDAPC   Yiming Yang
• SCF energy not identical to result of final energy of geometry optimization   Carlos Diaz
• SCF energy not identical to result of final energy of geometry optimization   Frank von Horsten
• Section MOTION   celio angel
• speeding up scf with OT   Carlo
• strings with = in input files   Noam Bernstein
• TDDFT in QM/MM   Emanuele Coccia
• Temperature increased during CONSTRAINT MD calculation   bharat
• travis for non-orthorhimbic box   satya
• Try to compile an OpenMP cp2k version with CUDA support results in invalid option error   Sebastian Müller
• Try to compile an OpenMP cp2k version with CUDA support results in invalid option error   Ole
• VIBRATIONAL_ANALYSIS crashing   Tobias Kraemer
• VIBRATIONAL_ANALYSIS crashing   Matt W
• What's the reason cause the energy of last image increase after BAND optimization converged for transition state search?   Jingyun Ye

Last message date: Mon Jun 30 15:37:17 UTC 2014
Archived on: Thu Mar 3 11:47:33 UTC 2022

• Messages sorted by: [ thread ] [ author ] [ date ]
• More info on this list...