October 2018 Archives by thread

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Starting: Mon Oct 1 15:41:08 UTC 2018
Ending: Wed Oct 31 07:23:17 UTC 2018
Messages: 106

• [CP2K-user] Converging b3lyp/6-311++G**   Kristjan Eimre
  • [CP2K-user] [CP2K:10785] Converging b3lyp/6-311++G**   Frederick Stein
    • [CP2K-user] [CP2K:10785] Converging b3lyp/6-311++G**   Kristjan Eimre
      • [CP2K-user] [CP2K:10785] Converging b3lyp/6-311++G**   Matthias Krack
      • [CP2K-user] [CP2K:10785] Converging b3lyp/6-311++G**   Kristjan Eimre
• [CP2K-user] [CP2K:10782] Re: Read the coefficients for the wave function from WFN files, and combine them   Ole Schütt
  • [CP2K-user] [CP2K:10782] Re: Read the coefficients for the wave function from WFN files, and combine them   Daniele Ongari
• [CP2K-user] [CP2K:9301] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Frederick Stein
  • [CP2K-user] [CP2K:9301] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Stanislav Šimko
    • [CP2K-user] [CP2K:9301] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Stanislav Šimko
      • [CP2K-user] [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc   hut... at chem.uzh.ch
      • [CP2K-user] [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Stanislav Šimko
      • [CP2K-user] [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Stanislav Šimko
      • [CP2K-user] [CP2K:10810] XC_HYB_MGGA_XC_WB97M_V functional in libxc   Stanislav Šimko
• [CP2K-user] #Molecular_Dynamics: exercises:2015_ethz_mmm:uv   Varesh
• [CP2K-user] #TD_calculation_nwchem   Varesh
• [CP2K-user] Transition state search with DIMER METHOD   Stefano Pantaleone
  • [CP2K-user] [CP2K:10794] Transition state search with DIMER METHOD   luca
    • [CP2K-user] [CP2K:10795] Transition state search with DIMER METHOD   Stefano Pantaleone
      • [CP2K-user] [CP2K:10796] Transition state search with DIMER METHOD   luca
• [CP2K-user] NMR calculations with hybrid functionals   Kristjan Eimre
  • [CP2K-user] [CP2K:10795] NMR calculations with hybrid functionals   hut... at chem.uzh.ch
• [CP2K-user] Problem in the preconditioner when using UKS   Daniele Ongari
  • [CP2K-user] [CP2K:10799] Re: Problem in the preconditioner when using UKS   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:10799] Re: Problem in the preconditioner when using UKS   Daniele Ongari
      • [CP2K-user] [CP2K:10804] Re: Problem in the preconditioner when using UKS   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:10804] Re: Problem in the preconditioner when using UKS   Daniele Ongari
  • [CP2K-user] [CP2K:10799] Re: Problem in the preconditioner when using UKS   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:10799] Re: Problem in the preconditioner when using UKS   Daniele Ongari
• [CP2K-user] cp2k_shell free memory   Stanislav Šimko
• [CP2K-user] Converge problem with nanoparticle calculation   WT S
• [CP2K-user] Problem with printing total electron density   Tobias B
• [CP2K-user] [CP2K:10343] transition dipole moment   Nuri Yazdani
  • [CP2K-user] [CP2K:10343] transition dipole moment   Xiaoming Wang
    • [CP2K-user] [CP2K:10343] transition dipole moment   Nuri Yazdani
      • [CP2K-user] [CP2K:10343] transition dipole moment   Xiaoming Wang
• [CP2K-user] CP2K 101   Henrique Junior
  • [CP2K-user] [CP2K:10816] CP2K 101   Henrique C. S. Junior
    • [CP2K-user] [CP2K:10816] CP2K 101   hut... at chem.uzh.ch
  • [CP2K-user] CP2K 101   Matthias Krack
• [CP2K-user] MO coefficients not normalized?   Xiaoming Wang
• [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Xiaoming Wang
  • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Vladimir Rybkin
    • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Xiaoming Wang
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Xiaoming Wang
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Vladimir Rybkin
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Xiaoming Wang
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Vladimir Rybkin
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Xiaoming Wang
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Vladimir Rybkin
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Xiaoming Wang
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Vladimir Rybkin
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Xiaoming Wang
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Vladimir Rybkin
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Vladimir Rybkin
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Xiaoming Wang
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Vladimir Rybkin
      • [CP2K-user] dimension inconsistency of the overlap and MO coefficients   Xiaoming Wang
• [CP2K-user] Asking for your help: How to let an atom to move with constant speed (velocity) in CP2K?   yghua... at gmail.com
  • [CP2K-user] post-doc in France (CNRS/Univ Poitiers)   Gilles Frapper
• [CP2K-user] Bond Dissociation Energy Calculation   Aniruddha Dive
  • [CP2K-user] [CP2K:10842] Bond Dissociation Energy Calculation   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:10842] Bond Dissociation Energy Calculation   Aniruddha Dive
      • [CP2K-user] [CP2K:10844] Bond Dissociation Energy Calculation   Krack Matthias (PSI)
• [CP2K-user] How to set constant speed of atoms with constrain?   yghua... at gmail.com
• [CP2K-user] Odft or dft?   Varesh
• [CP2K-user] Equation of State calculations for Na2S Crystal   Aniruddha Dive
  • [CP2K-user] [CP2K:10848] Equation of State calculations for Na2S Crystal   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:10848] Equation of State calculations for Na2S Crystal   Aniruddha Dive
      • [CP2K-user] [CP2K:10854] Equation of State calculations for Na2S Crystal   hut... at chem.uzh.ch
• [CP2K-user] Becke-Johnson damping function - DFT-D3   Stanislav Šimko
  • [CP2K-user] [CP2K:10850] Re: Becke-Johnson damping function - DFT-D3   hut... at chem.uzh.ch
  • [CP2K-user] Becke-Johnson damping function - DFT-D3   Stanislav Šimko
• [CP2K-user] Wannier center calculation for solute in a solution   AkS
• [CP2K-user] Velocity initialization in NVE simulations   DmitryZ
• [CP2K-user] Error in reading Amber topology file   Raghav
• [CP2K-user] Error in installing with PLUMED-2.4.1   Asina P
  • [CP2K-user] Error in installing with PLUMED-2.4.1   Alfio Lazzaro
• [CP2K-user] Binding Enery Curve for Si-S bond   Aniruddha Dive
  • [CP2K-user] Binding Enery Curve for Si-S bond   Matt W
• [CP2K-user] LiC6 Geo Opt (Metallic System)   kamalpreet... at gmail.com
  • [CP2K-user] LiC6 Geo Opt (Metallic System)   Travis
    • [CP2K-user] LiC6 Geo Opt (Metallic System)   kamalpreet... at gmail.com
      • [CP2K-user] LiC6 Geo Opt (Metallic System)   Travis
      • [CP2K-user] [CP2K:10866] Re: LiC6 Geo Opt (Metallic System)   Kamalpreet Singh
• [CP2K-user] Constrained DFT (CDFT) Errors   Brian Day
  • [CP2K-user] Constrained DFT (CDFT) Errors   Nico Holmberg
    • [CP2K-user] Constrained DFT (CDFT) Errors   Brian Day
      • [CP2K-user] Constrained DFT (CDFT) Errors   Nico Holmberg
• [CP2K-user] Constraint on energy colvar   Pavan Kumar Behara
• [CP2K-user] post doc position in UK, University of Lincoln   Matt W
• [CP2K-user] Error regarding QM/MM QM atoms must be fully contained in the same image of the QM box - No wrapping of coordinates is allowed   selvaraj.s... at gmail.com
• [CP2K-user] choice of preconditioner and accuracy   Daniele Fontanari
  • [CP2K-user] choice of preconditioner and accuracy   Matt W
    • [CP2K-user] [CP2K:10873] Re: choice of preconditioner and accuracy   Daniele Fontanari
• [CP2K-user] diverging SCF wavefunction optimization for several nanocrystal-ligand systems (after they have been successfully relaxed)   kat.n... at gmail.com
  • [CP2K-user] diverging SCF wavefunction optimization for several nanocrystal-ligand systems (after they have been successfully relaxed)   Travis
    • [CP2K-user] [CP2K:10880] Re: diverging SCF wavefunction optimization for several nanocrystal-ligand systems (after they have been successfully relaxed)   Kat Newell
• [CP2K-user] second generation CPMD thermodynamic integration don't converge very well   王锋
• [CP2K-user] Questions about XES calculation with CP2K   Chang Liu
• [CP2K-user] NEB - number of replicas   tobiaskoc... at gmail.com
• [CP2K-user] Calculating normal modes for a saddle point structure from NEB   Mohammad Momeni Taheri
  • [CP2K-user] Calculating normal modes for a saddle point structure from NEB   Jaap Louwen
    • [CP2K-user] Calculating normal modes for a saddle point structure from NEB   Mohammad Momeni Taheri
      • [CP2K-user] Calculating normal modes for a saddle point structure from NEB   Nico Holmberg
• [CP2K-user] Development of the CP2K input generator?   Henrique Junior

Last message date: Wed Oct 31 07:23:17 UTC 2018
Archived on: Thu Mar 3 11:47:42 UTC 2022

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