8. NBRA workflows with Libra

Overview

Teaching: min
Exercises: min

Questions

Objectives

1. Step 4: Dynamics

• Running the dynamics

  6_dynamics/2_nbra_workflows/5_step4
  

2. Step 3: Basis transformation and “grooming”

• Preliminary transformations: Constructing SP basis, a.k.a. SDs

  6_dynamics/2_nbra_workflows/4_step3/1_build_SP_basis
  

• Preliminary transformations: Constructing MB basis, a.k.a. TD-DFT(B)

  6_dynamics/2_nbra_workflows/4_step3/2_build_MB_basis
  

• Plotting the properties in SP and MB bases

  6_dynamics/2_nbra_workflows/5_step4/1_initialize_data
  

3. Step 2: NAC workflows

3.1. ErgoSCF

• Jupyter demonstrations

  11_program_specific_methods/1_ergoscf_methods
  

• Command-line examples

  https://github.com/compchem-cybertraining/Tutorials_ErgoSCF
  

3.2. Quantum Espresso

• Jupyter demonstration

  6_dynamics/2_nbra_workflows/3_step2_qe
  

• Command-line and Jupyter examples

  https://github.com/compchem-cybertraining/Tutorials_QE_and_eQE
  

3.3. DFTB+

• Command-line examples

  https://github.com/compchem-cybertraining/Tutorials_DFTB_plus
  

3.4. CP2k

• Command-line examples

  https://github.com/compchem-cybertraining/Tutorials_CP2K
  

Key Points