Tutorials

From Diracwiki

Contents 1 Getting Started 2 Hamiltonian Choices 3 Open-shell SCF Calculations 4 BSSE 5 DFT calculations 6 TDDFT excitation energies 7 Coupled Cluster Calculations 8 MCSCF Calculations 9 Visualization 10 Two-Component X2C Calculations 11 Property calculations 12 REHE 2012 PhD course

Getting Started

• Your first DIRAC11 calculation
• Running tests to check that your DIRAC installation is working properly
• Getting started with mol files

Hamiltonian Choices

• 4c/2c-relativistic Hamiltonian (for DIRAC11)

Open-shell SCF Calculations

• Test case: the niobium atom
• Open-shell SCF examples

BSSE

• BSSE calculations with DIRAC

DFT calculations

• Using modified CAM functionals

TDDFT excitation energies

• TDDFT excitation energies

Coupled Cluster Calculations

• Closed shell CCSD(T) calculations
• How to run a coupled cluster calculation in separate steps
• Finite field calculations for molecular properties

MCSCF Calculations

• MCSCF ground- and excited state optimization

Visualization

• Calculating and plotting the magnetically induced current density (only DIRAC10)
• How to visualize densities and properties using DIRAC11

Two-Component X2C Calculations

• Run and restart an X2C calculation

Property calculations

• Calculation of NMR shieldings using simple magnetic balance

REHE 2012 PhD course

• GRASP and DIRAC inputs