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Single Seat
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Cluster
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Unlimited
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License Coverage
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Single Research Group
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Single Research Group
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Single Research Group
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Multi-Group
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Site License
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- Single-seat license is designed to be used on a single standalone workstation with up to 32 cores.
Cluster license is intended to be used on smaller clusters with up to 256 cores (so on a cluster with 16 cores per node, Q-Chem could be licensed on up to 16 nodes). Unlimited license is best suited for larger computer clusters or a larger number of individual workstations.
- Single Research Group: Research under the supervision of a single principal investigator
- Multi-Group License: Multiple academic research groups
- Site License: All research groups on a single site
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Include BrianQC module for NVIDIA GPU computing
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1
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2
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4
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8
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16
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32
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64
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Unlimited
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GPU
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GPUs
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GPUs
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GPUs
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GPUs
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GPUs
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GPUs
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GPUs
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Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and structure. 
New Features in Q-Chem 6.4
Q-Chem 6.4 is here! Upgrade and enjoy improved performance and usability, as well as new tools for studying chemistry and spectroscopy. With these new features, you can deploy large-scale calculations and workflows, get more accurate results faster, and extend the scope of your research to include systems and research questions that were not previously accessible.
- Spectroscopy modeling:
- Core-valence separation (CVS) scheme for ROCIS, XCIS, and QROCIS: Calculate accurate core-level spectra of open-shell systems
Avik Ojha, John Herbert - Inner-valence projection option for EOM-IP/EE-CCSD solvers: Calculate high-lying excited/ionized states dominated by the removal of an inner-valence electron by using a CVS-like treatment.
Wojtek Skomorowski - New ΔSCF Driver: Run ΔSCF calculations easier and more quickly, with a streamlined, simple interface and new useful tools for analysis of results
Juanes Arias Martinez
- Performance improvements and features for large systems:
- Iterative CC-in-DFT embedding approach for property calculations
Anthuan Ferino Pérez, Thomas Jagau - A two-step Cholesky decomposition for CC/EOM-CC energy and gradient: Provides faster CD calculations, especially for gradient
Tingting Zhao, Anna Krylov - Stochastic RI-CC2 analytical gradients and derivative coupling (Additional Publication)
Chongxiao Zhao, Wenjie Dou, Chenyang Li, Joonho Lee, Qi Ou
- DFT developments:
- New DFT methods: B97MV-D3s(BJ), B97MV-D4, wB97MV-D4, wB97MV-D3s(BJ), wB97XV-D3s(BJ), wB97XV-D4, Pr2SCAN69-D4, Pr2SCAN50-D4, wPr2SCAN50-D4, revDOD-PBEP86-D4, revDSD-PBEP86-D4, xDSD75-PBEP86-D4, wDSD72-PBEP86-D4, B2NC-PLYP, mPW2-PLYP, mPW2NC-PLYP, SOS0-PBE0-2
- Support for B97-type functionals in TAO-DFT
Shaozhi Li, Jeng-Da Chai - PBEh-3c and HF-3c Seminumerical Analytic Frequency: Provides similar accuracy and scaling to analytic Hessians. HF-3c especially is good for very efficient geometry optimizations (good accuracy for noncovalent interactions at the cost of minimal-basis Hartree-Fock). Also includes frequencies!
Avik Ojha, John Herbert - Upgrade to DFT-D4
- Mixed-reference SF-DFT (MR-SF-DFT): Improves accuracy and solves the spin-contamination problem in the original SF-TD-DFT
Arnab Chakraborty, Zheng Pei, Yihan Shao, Anna Krylov
- NEO developments:
- NEO-CC2 method for excited states
Jonathan Fetherolf, Sharon Hammes-Schiffer - NEO-CCSD(T) and NEO-CCSDTeep,epp methods
Rowan Goudy, Sharon Hammes-Schiffer - Frozen core approximation for NEO methods
Rowan Goudy, Sharon Hammes-Schiffer - Geometry optimization with finite-difference gradients for NEO-CC
Rowan Goudy, Sharon Hammes-Schiffer
For a full list of new features and bugfixes, please review the official Q-Chem 6.4 release log here.
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