2024 Archives by author

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Starting: Fri Jan 12 10:55:39 CET 2024
Ending: Tue Dec 24 11:47:57 CET 2024
Messages: 112

• [DFTB-Plus-User] Running DFTB+ with XTB (tblite)   Bálint Aradi
• [DFTB-Plus-User] Running DFTB+ with XTB (tblite)   Bálint Aradi
• [DFTB-Plus-User] NRL tight-binding parameters   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 24.1 released   Bálint Aradi
• [DFTB-Plus-User] Mulliken analysis along the trajectory   Bálint Aradi
• [DFTB-Plus-User] latticeOpt_error   Bálint Aradi
• [DFTB-Plus-User] Running DFTB+ with XTB (tblite)   Bálint Aradi
• [DFTB-Plus-User] vg-RTTDDFTB   Bálint Aradi
• [DFTB-Plus-User] Mulliken analysis along the trajectory   Bálint Aradi
• [DFTB-Plus-User] Error in DFTB Calculations with Periodic Boundry Conditions   Bálint Aradi
• [DFTB-Plus-User] Dipole moment for periodic and non periodic systems   Bálint Aradi
• [DFTB-Plus-User] Information about the option "FillingsFromFile"   Bálint Aradi
• [DFTB-Plus-User] Failure in diagonalisation routine DSYGVR   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 118, Issue 5   Bálint Aradi
• [DFTB-Plus-User] problem compiling the MPI version on Apple Silicon   Bálint Aradi
• [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations   Bálint Aradi
• [DFTB-Plus-User] How to relax geometry at 0 GPa pressure?   Bálint Aradi
• [DFTB-Plus-User] problem compiling the MPI version on Apple Silicon   Bálint Aradi
• [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations   Bálint Aradi
• [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations   Bálint Aradi
• [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations   Bálint Aradi
• [DFTB-Plus-User] Optimising Transition State   Bálint Aradi
• [DFTB-Plus-User] Is the supercell self-adaptive?   Bálint Aradi
• [DFTB-Plus-User] Overriding Hubbard U parameters in atom-resolved SCC   Bálint Aradi
• [DFTB-Plus-User] Dipole moment for periodic and non periodic systems   Ariadni BOZIKI
• [DFTB-Plus-User] Information about the option "FillingsFromFile"   Filippo Balzaretti
• [DFTB-Plus-User] error in the lattice vectors while optimization using scc-dftb   Mohammad Amir Bazrafshan
• [DFTB-Plus-User] Help required: DFTB+ linear response calculation: Request for X and Y Coefficients for Individual Transitions in Excited States   Anant Bhasin
• [DFTB-Plus-User] Running DFTB+ with XTB (tblite)   Francesca Lønstad Bleken
• [DFTB-Plus-User] Running DFTB+ with XTB (tblite)   Francesca Lønstad Bleken
• [DFTB-Plus-User] Running DFTB+ with XTB (tblite)   Francesca Lønstad Bleken
• [DFTB-Plus-User] Running DFTB+ with XTB (tblite)   Francesca Lønstad Bleken
• [DFTB-Plus-User] Waveplot with xTB-GFN1   Alathea Davies
• [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB   Mgcf Departmental
• [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB   Mgcf Departmental
• [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB   Mgcf Departmental
• [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB   Mgcf Departmental
• [DFTB-Plus-User] Slakos file for C-Se   Farlando Diengdoh
• [DFTB-Plus-User] Is the supercell self-adaptive?   Ruggero Gabbrielli
• [DFTB-Plus-User] Old/New Version of Modes Output   Benjamin Hourahine
• [DFTB-Plus-User] Query regarding Time dependent TDDFT   Benjamin Hourahine
• [DFTB-Plus-User] too little or superfluous input for spin-polarised calculation   Benjamin Hourahine
• [DFTB-Plus-User] Monoclinic unit cell ... Cell parameters constrains ...   Michal Husak
• [DFTB-Plus-User] Query regarding Time dependent TDDFT   Gautam Jha
• [DFTB-Plus-User] Increasing the distance between two atoms   Timothy Kennedy
• [DFTB-Plus-User] Failure in diagonalisation routine DSYGVR   Jungyoon Kim
• [DFTB-Plus-User] problem compiling the MPI version on Apple Silicon   Peter Klaver
• [DFTB-Plus-User] problem compiling the MPI version on Apple Silicon   Peter Klaver
• [DFTB-Plus-User] too little or superfluous input for spin-polarised calculation   Peter Klaver
• [DFTB-Plus-User] choosing a good number of cores to run on   Peter Klaver
• [DFTB-Plus-User] Overriding Hubbard U parameters in atom-resolved SCC   Wei Li
• [DFTB-Plus-User] Mulliken analysis along the trajectory   Lyu, Dongyu
• [DFTB-Plus-User] Mulliken analysis along the trajectory   Lyu, Dongyu
• [DFTB-Plus-User] Mulliken analysis along the trajectory   Lyu, Dongyu
• [DFTB-Plus-User] Excited state forces   Lyu, Dongyu
• [DFTB-Plus-User] Excited state forces   Lyu, Dongyu
• [DFTB-Plus-User] (no subject)   M.Ghoohestani
• [DFTB-Plus-User] (no subject)   M.Ghoohestani
• [DFTB-Plus-User] I can not access to mailing list   M.Ghoohestani
• [DFTB-Plus-User] Correct handling of lattice parameters (Monoclinic, Tetragonal)   Husak Michal
• [DFTB-Plus-User] Correct handling of lattice parameters (Monoclinic, Tetragonal)   Husak Michal
• [DFTB-Plus-User] The Raman calculation for a periodic structure   Mohsen Modarresi
• [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB   Thomas Niehaus
• [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB   Thomas Niehaus
• [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB   Thomas Niehaus
• [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB   Thomas Niehaus
• [DFTB-Plus-User] SK_parameters   Thomas Niehaus
• [DFTB-Plus-User] SK_parameters   Thomas Niehaus
• [DFTB-Plus-User] Excited state forces   Thomas Niehaus
• [DFTB-Plus-User] Band_gap calculation in DFTB+   Thomas Niehaus
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 117, Issue 3   Thomas Niehaus
• [DFTB-Plus-User] Bang gap not matching   Thomas Niehaus
• [DFTB-Plus-User] NPT Simulation and Cell volume   Jeongmin Park
• [DFTB-Plus-User] NPT Simulation and Cell volume   Jeongmin Park
• [DFTB-Plus-User] (no subject)   Perera, Duwage Charitha
• [DFTB-Plus-User] MgO crystal GFN2-xtb does not converge   Evgeny Permyakov
• [DFTB-Plus-User] Old/New Version of Modes Output   Gabriel Phun
• [DFTB-Plus-User] Old/New Version of Modes Output   Gabriel Phun
• [DFTB-Plus-User] transport calculations   Pierre.Cazade
• [DFTB-Plus-User] Barostating problem   ACHYUT SUBEDI
• [DFTB-Plus-User] NRL tight-binding parameters   William Shelton
• [DFTB-Plus-User] Mass-weighted modes   Sisodiya Dilawar Singh
• [DFTB-Plus-User] Regarding use of P atom in QM/MM simulations   Abhinav Srivastava
• [DFTB-Plus-User] Band_gap calculation in DFTB+   Achyut Subedi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 117, Issue 3   Achyut Subedi
• [DFTB-Plus-User] Band Structure and band_gap calculations   Achyut Subedi
• [DFTB-Plus-User] MD Thermostat temperature varied   Achyut Subedi
• [DFTB-Plus-User] Bang gap not matching   Achyut Subedi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 118, Issue 5   Achyut Subedi
• [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations   Achyut Subedi
• [DFTB-Plus-User] How to relax geometry at 0 GPa pressure?   Achyut Subedi
• [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations   Achyut Subedi
• [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations   Achyut Subedi
• [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations   Achyut Subedi
• [DFTB-Plus-User] DFTB+ DOS calculation time   Achyut Subedi
• [DFTB-Plus-User] Continuing_the_second_geometry_optimization_with_the_first_run_results   Auguste TETENOIRE
• [DFTB-Plus-User] Excited state forces   NIEHAUS THOMAS
• [DFTB-Plus-User] error in the lattice vectors while optimization using scc-dftb   KHUSHBOO cy21d042
• [DFTB-Plus-User] (no subject)   toufik essakhri
• [DFTB-Plus-User] geometry constraints   toufik essakhri
• [DFTB-Plus-User] is the system magnetic?   toufik essakhri
• [DFTB-Plus-User] Error in DFTB Calculations with Periodic Boundry Conditions   Amritpal ghumman
• [DFTB-Plus-User] Optimising Transition State   Amritpal ghumman
• [DFTB-Plus-User] SK_mixing   keshtan
• [DFTB-Plus-User] SK_parameters   keshtan
• [DFTB-Plus-User] SK_parameters   keshtan
• [DFTB-Plus-User] latticeOpt_error   keshtan
• [DFTB-Plus-User] latticeOpt_error   keshtan
• [DFTB-Plus-User] Continuing_the_second_geometry_optimization_with_the_first_run_results   keshtan
• [DFTB-Plus-User] Continuing_the_second_geometry_optimization_with_the_first_run_results   keshtan
• [DFTB-Plus-User] vg-RTTDDFTB   luca.sementa at pi.ipcf.cnr.it
• [DFTB-Plus-User] seeking for skf file   键焓

Last message date: Tue Dec 24 11:47:57 CET 2024
Archived on: Tue Dec 24 11:48:38 CET 2024

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