User Guide

Get Started

• Installation
  • Clone and Install from Source
  • Verify the Installation
  • Check GPU Support (Optional)

How to run PYSEQM

• Run PYSEQM
  • Introduction
  • Workflow Overview
  • Minimal Input File Template

Components and Features

• Initialization
• Single-Point SCF Calculations
• CIS & RPA Excited State Calculations
• CIS Transition-Density Cube Files
• Born–Oppenheimer Molecular Dynamics (BOMD)
• Extended Lagrangian Born Oppenheimer Molecular Dynamics (XL-BOMD)
• Excited-State Molecular Dynamics (Adiabatic)
• Nonadiabatic Dynamics and Surface Hopping
• Geometry Optimization