New in Q-Chem 5.3



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