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 |
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 |
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) |