http://www.q-chem.com/index.htm
Q-Chem is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods. Q-Chem tackles a wide range of problems , including:
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Q-Chem provides users with some distinct advantages:
- Fast DFT calculations with accurate linear scaling algorithms
- A wide range of post-HF correlation methods that are efficient and unique
- Quantum calculations extended with QM/MM and molecular dynamics
Q-Chem Program Features
- Ground State Self-Consistent Field Methods:
- Hartree-Fock Methods
- Density Functional Theory
- Linear Scaling Methods
- AOINTS Package for Two Electron Integrals
- SCF Improvements
- Hartree-Fock-Wigner Method
- Wave Function Based Treatments of Electron Correlation:
- Møller-Plesset Perturbation Theory
- Local MP2 Methods
- Coupled Cluster Methods
- Optimized Orbital Coupled-Cluster Methods
- Excited State Methods:
- Supported Calculation Types
- CIS Methods
- Time-Dependent DFT
- Coupled-Cluster Excited State Methods
- Attachment-Detachment Analysis
- Properties Analysis:
- Automated Geometry and Transition Structure Optimization
- Vibrational Spectroscopy
- NMR Shielding Tensors
- Natural Bond Orbital Analysis
- Stewart Atoms
- Momentum Densities
- Intracules
- Atoms in Molecules
- Solvation Modeling
- Relativistic Energy Corrections
- Diagonal Adiabatic Correction
- Intermolecular Interaction Analysis
- Electron Transfer Analysis
- Distributed Multipole Analysis
- Basis Sets:
- Gaussian Basis Sets
- Pseudopotential Basis Sets
- Correction for Basis Set Superposition Error
- QM/MM:
- Interface to CHARMM
- ONIOM