Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on regular laboratory workstations using density functional and wavefunction-based approaches. In this poster, we introduce the new Q-Chem 4.2 software package, which features a large selection of functionals (for ground-state and excited-state density functional theory calculations), perturbation theory models, and coupled-cluster models models (also for ground-state and excited state calculations). The newest features in Q-Chem 4.2 include: - OpenMP parallelization of Hartree-Fock, DFT and CCSD calculations - RI-CCSD, RI-EOM-CCSD calculations - RI-ADC and SOS-ADC energies - SM12 solvation model - Periodic-boundary condition for QM/MM calculations - extension of the absolutely-localized-molecular-orbital-based energy decomposition analysis to unrestricted cases - XPol monomer-based SCF calculations to compute many-body polarization effects in linear-scaling time - Symmetry-adapted perturbation theory level at the "SAPT0" level, for intermolecular interaction energy decomposition analysis - XSAPT, a combination of XPol with SAPT to compute intermolecular interactions in large molecular clusters - Derivative coupling between CIS (or TDDFT) states - Indirect spin-spin coupling calculations - enhancement of the freezing string method for transition state search - potential energy scan - Integration with NBO6 and much more.

Q-Chem: An engine for innovation

249th National Meeting (2015)

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