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Get Started

  • Installation

How to run PYSEQM

  • Run PYSEQM

Components and Features

  • Initialization
  • Single-Point SCF Calculations
  • CIS & RPA Excited State Calculations
  • Born–Oppenheimer Molecular Dynamics (BOMD)
  • Extended Lagrangian Born Oppenheimer Molecular Dynamics (XL-BOMD)
  • Geometry Optimization
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  • User Guide

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
  • Born–Oppenheimer Molecular Dynamics (BOMD)
  • Extended Lagrangian Born Oppenheimer Molecular Dynamics (XL-BOMD)
  • Geometry Optimization

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