Extended Symmetry-Adapted Perturbation Theory
Nuclear-Electronic Orbital Methods
Suite of X-Ray Spectroscopy Modeling
TDDFT Analytic Forces and Frequencies
Highlights of the Q-Chem 5.3 webinar:
Support for meta-GGA density functionals in calculations of TDDFT analytic forces and vibrational frequencies
Nvidia GPU acceleration of energy, gradients, and frequency calculations with most density functionals (via BrianQC)
Cloud computing using Amazon EC2
Suite of methods for simulating X-ray spectroscopy
Simulation of resonance Raman spectroscopy
Level-shifting DIIS for improved SCF convergence in difficult cases
Nuclear-electronic orbital methods
Want to try Q-Chem?
Request your free two-month trial today!