Q-Chem:
Facilitating Worldwide Scientific Breakthroughs
Q-Chem
is a comprehensive
ab initio quantum chemistry software 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;
- 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.
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IQmol:
Q-Chem Graphical User Interface
The smart choice in molecular visualization software!
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.
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Founded
in 1993, Q-Chem strives to bring its customers state-of-the-art methods
and algorithms for performing quantum chemistry calculations.
Cutting-edge innovation, performance, and robustness are
Q-Chem’s distinguishing features. Q-Chem is an open-teamware
project, and the latest release includes contributions from more than
100 developers in 9 countries.
Features that make Q-Chem Stand Apart from the Competition:
- Density Functionals
- Post Hartree-Fock
Features
- Excited State and
Open-Shell Species
- Property Analysis
- Reaction Paths,
Vibrational Analysis and Molecular Dynamics
- Effective Core
Potentials for Heavy Elements
- Environmental Effects:
Solvation Model, EFP and QM/MM
- Computational
Efficiency
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