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Whitepapers
Special Topics
Potential Energy Surfaces
Post-Hartree-Fock Methods
Variational Two-Electron Reduced-Density-Matrix (v2RDM) Methods
Regularized Orbital-Optimized Møller-Plesset Perturbation Theory for Strongly Correlated Species
Dual-Basis SCF and MP2 Methods
Adaptive Sampling Configuration Interaction (ASCI) Method
Restricted Active Space Spin-Flip (RAS-SF) Configuration Interaction Approach
Coupled-Cluster Valence-Bond Singles and Doubles (CCVB-SD) for Strongly Correlated Systems
Post Hartree-Fock Features
Performance
Energy Decomposition Analysis
Solvation and Embedding
Spectroscopy Modeling
Simulating X-ray Absorption and Emission Spectra with TDDFT
Correlated Methods for Core-Level Spectra
Simulating Electronic Spectroscopy using ezSpectra Suite
Algebraic Diagrammatic Construction (ADC) Methods for Core-Excited States
Simulating Resonance Raman Spectroscopy with the IMDHO model
X-Ray Absorption Spectroscopy with $\Delta$SCF/ROKS
X-ray Photoelectron Spectroscopy of Ground and Excited States
Simulating L-edge X-ray Absorption and Photoelectron Spectra with Equation-of-Motion Coupled-Cluster Methods
Simulating Vibrationally Resolved Electronic and Raman Spectra
Non-Orthogonal Configuration Interaction with Single Substitutions (NOCIS) for Core-Excited States
Simulating X-ray Spectra with Q-Chem
Simulating ECD Spectra Using the ADC Schemes of the Polarization Propagator
Calculating Spin-orbit Coupling with Q-Chem
Density Functional Theory
Dispersion Correction in Density Functional Theory
Constrained Density Functional Theory (CDFT)
Absolutely Localized Molecular Orbitals Based Energy Decomposition Analysis (ALMO-EDA) for Intermolecular Binding Interactions
Extended Symmetry-Adapted Perturbation Theory (XSAPT)
Analyzing the Effect of Charge Transfer Using Absolutely Localized Molecular Orbitals
Property Analysis
Density Functional Theory Features
Thermally-Assisted-Occupation Density Functional Theory (TAO-DFT)
Excited States
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COMPARATIVE PAPER Q-Chem vs. Gaussian - Updated 2019 |
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Q-CHEM PAPER Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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