Welcome to Modular Quantum Chemistry Project’s documentation!

This site is dedicated to the development and application of modular computational platform for the general science and technology community. As the old-fashioned approach to developing and maintaining computational programs becomes obsolete, an emerging concept of software modularity offers an elegant and timely solution of the looming problems by providing an open development ecosystem where new computational approaches can be rapidly created from modules uploaded at the web repository by the interested users and developers. The first implementation of such an environment is already available in the form of a web-based platform at MQCP.

Introduction

• What is MQCP?
• What does MQCP try to accomplish?
• How to accomplish it?
• What is Module?
• Why MQCP is so exciting?
• How to create Modules?
  • Open Quantum Project
  • Data IO Library
• How can I use/contribute?
• Who are we?

For contributors

• For Contributors
  • A Step-by-step Instruction of Module Uploading
  • Preparing application
  • Uploading new applications
• The List of MQCP Datatypes
  • Input file (inp)
  • Simulation metadata (inf)
  • Atomic information (xyz)
  • Atomic basis set (bas)
  • One-electron integrals (hst)
  • Wavefunction (den)
  • Shells data (shl)
  • Log output (log)

For users

• The List of MQCP Modules
  • read_molecule
  • apply_basis
  • hsandt
  • guess_huckel
  • guess_hcore
  • rhf_energy
  • rhf_gradient
  • dft_rhf_energy
  • dft_rhf_gradient
  • dft_urohf_energy
  • dft_urohf_gradient
  • polm_band
• Workflows using Modules
  • DFT Energy
  • HF Energy
  • B3LYP Energy Basis Effect
  • HF vs. B3LYP Computations
  • GAMESS computations
  • MRSF/TDDFT methods
  • Study of effects of inclusion polarization functions in the basis set
  • Gradient and Hessian
  • Donor-Acceptor interactions
  • Gradient in different approximations
  • Ground and Excited states
  • Intermediate matrix generation
  • SCF procedure
• Understanding MRSF-TDDFT Theory
  • TDDFT
  • SF-TDDFT
  • MRSF-TDDFT
  • TDDFT vs. MRSF-TDDFT
• Understanding REKS Theory
  • The KEYWORDS of REKS Theory in GAMESS
  • Backgrouds

Quantum Chemistry in Action

• Band Structure
• Dyson’s Orbitals
  • 1. Calculation of Ionization Potentials and Dyson’s Orbitals of based on EKT.
  • 2. Calculation of Electron Affinities and Dyson’s Orbitals based on EKT.
• Minimum Energy Path by geodesic interpolation
• Nucleus Independent Chemical Shift (NICS) calculation using Dalton Package
• Maximum Overlap Method (MOM) calculation
• LR-TDDFT calculation
• Delta-CR-EOMCC(2,3) calculation
• CASSCF calculation
• XMCQDPT2 calculation
• MRMP2 calculation
• Conical Intersection optimization
• Non-adiabatic molecular dynamics (NAMD) simulaion
• Singlet Ground State Optimization
• Triplet Ground State Optimization
• Singlet Ground State Optimization Imposing C2V Symmetry
• Triplet Ground State Optimization Imposing C2V Symmetry
• Ground State Optimization
• Three State Conical Intersection (TCI) Optimization
• MRSF-TDDFT Examples using Ethylene
• Ethylene S₀ optimization
• Ethylene tw-pyr S₁/S₀ Conical Intersecrion (CI)
• Ethylene S₀ minimum vibrations
• Ethylene {CI (S₁/S₀) - S₀^min} MEP using geodesic interpolation