April 2024 Archives by thread

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Starting: Mon Apr 1 03:23:15 UTC 2024
Ending: Tue Apr 30 14:35:19 UTC 2024
Messages: 80

• [CP2K-user] [CP2K:20080] RESP charges   Johnson Lam
• [CP2K-user] [CP2K:20079] RESP charges   Johnson Lam
• [CP2K-user] [CP2K:20078] RESP charges   Johnson Lam
• [CP2K-user] [CP2K:20080] Installing CP2K on M1 Mac using ARM Performance Libraries   Rashid Riboul
• [CP2K-user] [CP2K:20082] AUTO_BASIS in RI_MP2 non-PBC   Ralf Frischmann
  • [CP2K-user] [CP2K:20084] Re: AUTO_BASIS in RI_MP2 non-PBC   Frederick Stein
    • [CP2K-user] [CP2K:20085] Re: AUTO_BASIS in RI_MP2 non-PBC   Ralf Frischmann
      • [CP2K-user] [CP2K:20086] Re: AUTO_BASIS in RI_MP2 non-PBC   Augustin Bussy
      • [CP2K-user] [CP2K:20087] Re: AUTO_BASIS in RI_MP2 non-PBC   Ralf Frischmann
• [CP2K-user] [CP2K:20082] Re: Optimization output file stops updating   李海恩
  • [CP2K-user] [CP2K:20097] Re: Optimization output file stops updating   Matt Watkins
• [CP2K-user] [CP2K:20087] Compiling cp2k+OMEN in docker   'Li yc' via cp2k
• [CP2K-user] [CP2K:20089] Simulating Different Temperature in CP2K AIMD   ma455... at gmail.com
  • [CP2K-user] [CP2K:20092] Re: Simulating Different Temperature in CP2K AIMD   Marcella Iannuzzi
• [CP2K-user] [CP2K:20090] Re: Metal-oxide surfaces with polymer monomer units considering PBC   Victor Nazarychev
• [CP2K-user] [CP2K:20090] periodic efield   Lukas Cvitkovich
• [CP2K-user] [CP2K:20093] MOM + K-points   Luca
  • [CP2K-user] [CP2K:20114] Re: MOM + K-points   Matt Watkins
    • [CP2K-user] [CP2K:20115] Re: MOM + K-points   Luca
• [CP2K-user] [CP2K:20093] query related to annealing parameter   Vahiya Mitanshu
  • [CP2K-user] [CP2K:20096] Re: query related to annealing parameter   Matt Watkins
    • [CP2K-user] [CP2K:20101] Re: query related to annealing parameter   Vahiya Mitanshu
      • [CP2K-user] [CP2K:20103] Re: query related to annealing parameter   Matt Watkins
      • [CP2K-user] [CP2K:20104] Re: query related to annealing parameter   Vahiya Mitanshu
      • [CP2K-user] [CP2K:20105] Re: query related to annealing parameter   Matt Watkins
• [CP2K-user] [CP2K:20094] CP2K input GUI tool   Giuseppe Barbieri
  • [CP2K-user] [CP2K:20098] Re: CP2K input GUI tool   Ole Schütt
    • [CP2K-user] [CP2K:20099] Re: CP2K input GUI tool   Giuseppe Barbieri
      • [CP2K-user] [CP2K:20100] Re: CP2K input GUI tool   Ole Schütt
• [CP2K-user] [CP2K:20102] D3 vdW correction for ALMO-EDA   jiaming li
• [CP2K-user] [CP2K:20106] Dipole correction for solvated slab   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:20110] Re: Dipole correction for solvated slab   Matt Watkins
    • [CP2K-user] [CP2K:20111] Re: Dipole correction for solvated slab   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:20112] Re: Dipole correction for solvated slab   Matt Watkins
• [CP2K-user] [CP2K:20106] Getting a cp2k input file to run with B3LYP-D3 functional   Ruvini Attanayake
  • [CP2K-user] [CP2K:20108] Re: Getting a cp2k input file to run with B3LYP-D3 functional   Frederick Stein
    • [CP2K-user] [CP2K:20112] Re: Getting a cp2k input file to run with B3LYP-D3 functional   Ruvini Attanayake
• [CP2K-user] [CP2K:20109] Inquiry Regarding CP2K CI-NEB Calculations   ma455... at gmail.com
• [CP2K-user] [CP2K:20116] Getting the potential energy of a subsystem   Simone Ritarossi
  • [CP2K-user] [CP2K:20116] Getting the potential energy of a subsystem   Jürg Hutter
    • [CP2K-user] [CP2K:20131] Getting the potential energy of a subsystem   Simone Ritarossi
• [CP2K-user] [CP2K:20117] Temperature decreases in NVT AIMD simulation.   Madhurja Buragohain cy22d015
  • [CP2K-user] [CP2K:20119] Re: Temperature decreases in NVT AIMD simulation.   Vahiya Mitanshu
    • [CP2K-user] [CP2K:20120] Re: Temperature decreases in NVT AIMD simulation.   Madhurja Buragohain cy22d015
• [CP2K-user] [CP2K:20120] about PYCP2K Python Package   xuan wang
• [CP2K-user] [CP2K:20121] about range-separated functional in CP2K manuscript   xuan wang
  • [CP2K-user] [CP2K:20123] Re: about range-separated functional in CP2K manuscript   Beliz Sertcan
    • [CP2K-user] [CP2K:20124] Re: about range-separated functional in CP2K manuscript   Beliz Sertcan
• [CP2K-user] [CP2K:20124] about LR correction parameters   xuan wang
• [CP2K-user] [CP2K:20125] DOS.dos file of cp2k conversion into csv through python   Muhammad Rafiq
• [CP2K-user] [CP2K:20125] Ghost atom in AIMD   Johnson Lam
• [CP2K-user] [CP2K:20126] Symmetry recognization of primitive cells in CELL_OPT   Lushan Wang
  • [CP2K-user] [CP2K:20127] Symmetry recognization of primitive cells in CELL_OPT   Jürg Hutter
    • [CP2K-user] [CP2K:20132] Symmetry recognization of primitive cells in CELL_OPT   Lushan Wang
      • [CP2K-user] [CP2K:20150] Symmetry recognization of primitive cells in CELL_OPT   Jürg Hutter
• [CP2K-user] [CP2K:20129] Issue with SOC calculations (more generally multiplicity) using the wB97XD functional   Raphaël Rullan
  • [CP2K-user] [CP2K:20129] Issue with SOC calculations (more generally multiplicity) using the wB97XD functional   Jürg Hutter
• [CP2K-user] [CP2K:20131] Overlap matrix format query   Zhibo Wang
  • [CP2K-user] [CP2K:20133] Overlap matrix format query   Krack Matthias
    • [CP2K-user] [CP2K:20134] Overlap matrix format query   Zhibo Wang
• [CP2K-user] [CP2K:20135] Can the TDDFT functionality in CP2K calculate ECD spectra and rotational strengths?   赵文凯
• [CP2K-user] [CP2K:20137] Optimizing the periodic structure of an excited state encounters a reported error Segmentation fault - invalid memory reference   Zac Smith
  • [CP2K-user] [CP2K:20138] Optimizing the periodic structure of an excited state encounters a reported error Segmentation fault - invalid memory reference   Jürg Hutter
    • [CP2K-user] [CP2K:20147] Optimizing the periodic structure of an excited state encounters a reported error Segmentation fault - invalid memory reference   Zac Smith
• [CP2K-user] [CP2K:20138] The problem of utilizing CP2K for the calculation of Raman activity   rongz ma
  • [CP2K-user] [CP2K:20140] Re: The problem of utilizing CP2K for the calculation of Raman activity   Marcella Iannuzzi
    • [CP2K-user] [CP2K:20146] Re: The problem of utilizing CP2K for the calculation of Raman activity   rongz ma
• [CP2K-user] [CP2K:20141] XAS Calculation   Gerard pareras niell
  • [CP2K-user] [CP2K:20149] Re: XAS Calculation   Marcella Iannuzzi
• [CP2K-user] [CP2K:20141] Postdoc Position Opening at University of Zurich   Jürg Hutter
• [CP2K-user] [CP2K:20142] error when running RESP from CP2K Tutorials?   Michela Benazzi
  • [CP2K-user] [CP2K:20144] Re: error when running RESP from CP2K Tutorials?   Michela Benazzi
• [CP2K-user] [CP2K:20145] Re: Installation issues   Madhurja Buragohain cy22d015
• [CP2K-user] [CP2K:20147] Re: PDOS in cp2k   Muhammad Rafiq
• [CP2K-user] [CP2K:20149] Selection of basis set for molecular dynamics simulation of Mg2+ in solution   xyfeng
• [CP2K-user] [CP2K:20150] The problem of basis set selection for molecular dynamics of Mg2+ aqueous solutions   xyfeng
  • [CP2K-user] [CP2K:20152] Re: The problem of basis set selection for molecular dynamics of Mg2+ aqueous solutions   Marcella Iannuzzi
    • [CP2K-user] [CP2K:20153] Re: The problem of basis set selection for molecular dynamics of Mg2+ aqueous solutions   xyfeng
      • [CP2K-user] [CP2K:20154] Re: The problem of basis set selection for molecular dynamics of Mg2+ aqueous solutions   Marcella Iannuzzi
• [CP2K-user] [CP2K:20154] about DFT+U calculation under k-points   xuan wang

Last message date: Tue Apr 30 14:35:19 UTC 2024
Archived on: Tue Apr 30 15:02:14 UTC 2024

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