Q-Chem is a comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. The new release of Q-Chem 5 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods:
- Fully integrated graphic interface including molecular builder, input generator, contextual help and visualization toolkit (See amazing image below generated with IQmol; multiple copies available free of charge);
- Dispersion-corrected and double hybrid DFT functionals;
- Faster algorithms for DFT, HF, and coupled-cluster calculations;
- Structures and vibrations of excited states with TD-DFT;
- Methods for mapping complicated potential energy surfaces;
- Efficient valence space models for strong correlation;
- More choices for excited states, solvation, and charge-transfer;
- Effective Fragment Potential and QM/MM for large systems;
- For a complete list of new features, click here.
The above image, generated in IQmol, shows the lowest unoccupied molecular orbital (LUMO) for the 12-crown-4 ether complexed with a lithium cation. The mesh superimposed on the system shows the total density.
IQmol: The smart choice in molecular visualization software!
BrianQC is a new quantum chemistry software which fully exploits the computational power of GPU's. Its innovative compiler technique
will speed up your simulations by making your Q-Chem software run on GPU’s. BrianQC is the first GPU quantum chemistry software
capable of calculating high angular momentum orbitals (f and g) as well, and it is highly efficient for simulating large molecules and quantum systems.
BrianQC speeds up Q-Chem by calculating time consuming steps on your GPU.
Q-Chem is available a stand-alone package with a fully integrated graphic interface IQmol. It also serves as the back-end of Spartan:
Spartan '18: The latest addition to Wavefunction’s line of molecular
modeling software for research and education!
Spartan '18: Enhanced, Refined, and Faster than ever. The Parallel Suite includes utilization of up to 16 cores for select tasks as well as the Spartan Spectra and Properties Database, and the ability to act as a Computational Server for jobs submitted from other Spartan Parallel Suite, Spartan licenses, or iSpartanapps (on the iPad, iPhone, or iPod Touch).
For more information click visit www.wavfun.com.