Modular Quantum Chemistry Project
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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?
  • How can I use/contribute?
  • Who are we?

For contributors

  • For Contributors
  • The List of MQCP Datatypes

For users

  • The List of MQCP Modules
  • Workflows using Modules
  • Understanding MRSF-TDDFT Theory
  • Understanding REKS Theory

Quantum Chemistry in Action

  • Band Structure
  • Dyson’s Orbitals
  • 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) - S0min} MEP using geodesic interpolation
Modular Quantum Chemistry Project
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© Copyright 2021, Cheol Ho Choi. Revision aff12983.

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