NRLMOL:

Contents

• Features
• Compiling the code.
• Setting up calculation
• Exchange correlation functionals
• NRLMOL_INPUTS
• NRLMOL Mesh
• NRLMOL files: INPUTS and OUTPUTS
• ISYMGEN - Basis sets
• Usage of the CLUSTER.INP file
  • Keyword GEOMETRY
  • Keyword CONSTANTS
  • Keyword VARIABLES
  • Keyword NETSPIN
  • Keyword CHARGE
  • Keyword OPTIMIZATION
  • Keyword HESSIAN
  • Keyword UPDATE
  • Keyword STEPTYPE
  • Keyword POPULATION
  • Keyword VISUALIZATION
  • Keyword PRINT
  • References
• Tutorial 1 Understanding atomic structure using NRLMOL
• Tutorial 2: Understanding electronic structure of molecules using NRLMOL
• Tutorial 3 Electronic structure of the C60 molecule
• Plotting density of states using NRLMOL
  • Introduction
  • Setup
  • Results
  • Membership files
  • Plotting
  • Gnuplot usage
  • Bibliography
• Running fragment analysis with NRLMOL
  • Getting the code
  • Steps
  • Example
• Setting up perturbative Delta SCF calculation with previous versions of NRLMOL
• Running NRLMOL excited state calculations
  • Introduction
  • Installation
  • Ground state calculation
  • Setup
  • Understanding orbital levels
  • The OCCEXC file
  • Interpreting results
  • Converting a spin unpolarized calculation to polarized
  • Bibliography
• Running calculations with the PCM driver
  • Introduction
  • Installation
  • Usage
  • Interfacing the library
• FREQUENTLY ASKED QUESTIONS ABOUT NRLMOL