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A Quantum Leap into the Future of Chemistry.
Q-Chem 2.0 is the newest version of our modern ab initio of our electronic structure program package, capable of performing first principles calculations on the ground and excited states of molecules.
Q-Chem 2.02 maintenance upgrade available.
• Algorithms for large-molecule DFT calculations.
• ECPs for transition metals.
• Analytic Frequency for DFT.
• Local MP2.
• High level electron correlational methods.
• DFT for excited states.
• Langevin dipoles solvation model.
The Q-Chem program exploits the latest developments in computer science, having adopted an Object Oriented approach to program design, which has been made possible by constructing a completely new program from the ground up. This decision is already proving invaluable in allowing developers to rapidly implement new methodologies with ease and reduce program code redundancy. The result is a highly efficient program with a flexible development base, making Q-Chem, Inc. the company of choice for quantum chemistry software.
Linear scaling methods for Hartree-Fock and DFT calculations
• CFMM for Coulomb interactions (energies and gradients).
• LinK for exchange interactions (energies and gradients).
• Linear scaling exchange-correlation quadrature.
Local, Gradient-Corrected and Hybrid DFT functionals
• Slater, Becke, GGA91 and Gill ‘96 exchange functionals.
• VWN, PZ81, Wigner, Perdew86, LYP and GGA91 correlation functionals.
• EDF1 exchange-correlation functional.
• B3LYP, B3P and user-definable hybrids.
• Analytical gradients and analytical frequencies.
Post-Hartree-Fock wavefunction-based electron correlation methods
• Efficient semidirect MP2 energies and gradients.
• Local MP2 for energies using the TRIM and DIM models.
• MP3, MP4, QCISD, CCSD energies.
• OD and QCCD energies and analytical gradients.
• QCISD(T), CCSD(T) and OD(T) energies.
• CCSD(2) and OD(2) energies.
• active space coupled cluster methods: VOD, VQCCD, VOD (2).
Extensive excited state capabilities
• CIS energies, analytical gradients and analytical frequencies.
• CIS(D) energies.
• Time-dependent density functional theory energies (TDDFT).
• Coupled cluster excited state energies (OD and Vod).
Evaluation and visualization of molecolar properties
• Langevin dipoles solvation model.
• Evaluate densities, electrostatic potentials, orbital over cubes for plotting.
• Natural Bond Orbital (NBO) analysis.
• Attachment-detachment densities for excited states via CIS, TDDFT.
• Vibrations analysis after evaluation of the nuclear coordinate Hessian.
High performance geometry and transition structure optimization
• Optimizes in Cartesian, Z-matrix or delocalized internal coordinates.
• Impose bond angle, dihedral angle (torsion) or out-of-plane bend constraints.
• Freezes atoms in Cartesian coordinates.
• Constraints do to need to be satisfied in the starting structure.
• Geometry optimization in the presence of fixed point charges.