MoHa 0.1.0

MoHa is the abbreviation of Molecular Hamiltonian. It is a general-purpose electronic structure program written in python that emphasizes code simplicity and facilitates new method development. The package provides the standard module including custom Hamiltonians, using mean-field and post-mean-field methods with standard Gaussian basis functions, post-process for varieties properties.

Contents

QUICK START:

• 1. Installation
  • 1.1. Compiling from source code
  • 1.2. Installation with pip
• 2. Examples
  • 2.1. Hartree-Fock
  • 2.2. Post-Hartree-Fock
  • 2.3. Property

USER DOCUMENTATION:

• 1. System
  • 1.1. Molecular Geometry
  • 1.2. Basis Set
  • 1.3. Hamiltonian
• 2. Hartree-Fock
  • 2.1. Plain Solver
  • 2.2. DIIS Solver
• 3. Configuration Interaction
  • 3.1. Algorithm
  • 3.2. Examples
• 4. Coupled-Cluster
  • 4.1. Algorithm
  • 4.2. Examples
• 5. Perturbation Theory
  • 5.1. Algorithm
  • 5.2. Examples
• 6. Property
  • 6.1. Population Analysis/Atomic Charges
  • 6.2. Multipole Moment
  • 6.3. Excitation energy

DEVELOPER DOCUMENTATION:

• 1. Sphinx
• 2. API
  • 2.1. System
  • 2.2. Hartree–Fock
  • 2.3. Post–Hartree–Fock
  • 2.4. Property
  • 2.5. IO
  • 2.6. Symmetry
  • 2.7. Module contents

Indices and tables

• Index

• Module Index