Introducing Q-Chem 5.3!
June 18th, 2020
Q-Chem is pleased to introduce our latest release, Q-Chem 5.3.
We are pleased to announced our latest release: Q-Chem 5.3! Its improved performance means that your computational work will run more efficiently so you can be more productive.
• Support for meta-GGA density functionals for TDDFT analytic forces and frequencies (with contributions by Narbe Mardirossian)
• Suite of tools for simulating X-ray spectroscopy (XPS, XAS, XES, and RIXS): delta-SCF (Diptarka Hait, Martin Head-Gordon), TDDFT (Nicholas Besley), CVS-ADC (Dirk Rehn, Andreas Dreuw), CVS-EOM (Marta Lopez Vidal, Sonia Coriani, Kaushik Nanda, Anna Krylov)
• Simulation of resonance Raman spectra (contributed by Saswata Dasgupta, Bhaskar Rana, John Herbert)
• Suite of nuclear-electronic orbital methods (contributed by Fabijan Pavosevic, Coraline Tao, Sharon Hammes-Schiffer)
• Extended symmetry-adapted perturbation theory with many-body dispersion (contributed by Kevin Carter-Fenk, John Herbert)
• Orbital-optimized MP2 methods with regularization (contributed by Joonho Lee, Martin Head-Gordon)
• Square gradient minimization method for excited-state orbital optimization (contributed by Diptarka Hait, Martin Head-Gordon)
• Extensions of the EOM-CC suite: open-shell FNO, EOM-DEA, more properties (contributed by Pavel Pokhilko, Maxim Ivanov, Sahil Gulania, Anna Krylov)
• Suite of methods for modeling resonances (contributed by Zsuzsanna Benda, Mario Hernandez Vera, Thomas Jagau, James Gayvert, Ksenia Bravaya, Alec White, Martin Head-Gordon, Wojtek Skomorowski, Anna Krylov)
• M06-SX functional (contributed by Pierpaolo Morgante, Roberto Peverati)
• Implementation of HF-3c method (contributed by Bhaskar Rana, John Herbert)
• New suite of RAS-SF methods (contributed by Shannon Houck, Nicholas Mayhall)
• Nvidia GPU acceleration of most density functionals and DFT vibrational frequencies (enabled by BrianQC)
• and many more improvements