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Released June 2017


New Features in Q-Chem 5.0

 

Download the Q-Chem 5.0 white paper here.


We are very excited to bring you the latest version of Q-Chem 5.0.

A partial list of features included in Q-Chem 5.0 are:

  1. Quantum chemistry’s broadest range of density functionals. Over 200 functionals!

  2. New parallel capabilities. The new occ-RI-K method significantly speeds up hybrid DFT calculations of the energy and gradient in large basis sets. OpenMP parallel DFT frequency is available. Improved parallel RI-MP2 and coupled cluster gradients.

  3. All-new effective core potential library. Vital for heavy elements, it provides higher angular momentum capabilities for energies, analytical gradients and analytical frequencies. Also improved precision and support for OpenMP parallel evaluation.

  4. New solvation and QM/MM capabilities. The CMIRS solvation method is available. New capabilities to model solvation effects on excited states and NMR are included.

  5. New energy decomposition analysis (EDA) methods. The DFT-based second generation ALMO-EDA with stable basis set limits is implemented, and its single bond extension is available. The adiabatic EDA and MP2 ALMO-EDA are included.

  6. New anharmonic methods. The uncoupled mode model is available for more accurate anharmonic thermochemistry than harmonic analysis. A new anharmonic vibrations module is included for accurate spectroscopic prediction.

  7. New electron correlation methods. For strongly correlated molecules, unique new methods, include NOCI-MP2, spin-flip extensions, CCVB for open shells, CCVB-SD energies and gradients for closed shells. Traditional CASSCF is now available.

  8. General improvements. Greatly expanded basis set library. New visualization capabilities in IQmol front end.



The following is a complete listing of new features and enhancements in Q-Chem 5.0:
  • New implementation of effective core potentials

  • Analytic gradients for resolution-of-the-identity and Cholesky-decomposed coupled-cluster and equation-of-motion (RI/CD-CC, RI/CD-EOM) theories

  • Analytic gradients for the complex-absorbing potential--equation-of-motion (CAP-EOM) method

  • Self-consistent SS-PCM equilibrium solvation for ADC excited states

  • Fast time-dependent density functional theory for the X-Ray absorption spectroscopy in large systems

  • Frozen density embedding at the algebraic diagrammatic construction (ADC) level of theory

  • Global-density-dependent scheme for optimizing the range-separation parameter in long-range-corrected density functionals

  • Vibrational mode localization

  • RAS(S,2h,2p)-SF method

  • New propagators for real-time TDDFT

  • Poisson equation boundary conditions

  • Derivative couplings via ab-initio Frenkel-Davydov exciton model

  • Non-Equilibrium Greens function (NEGF) method for Molecular Junction

  • Compute XES and RIXS spectra from Kohn-Sham DFT

  • Random search structure optimisation for molecular/atomic clusters

  • Computation of dipoles and polarizabilities using the finite difference method

  • Solvent-excluded surface for PCM

  • Non-orthogonal CI-MP2

  • New exchange-correlation functionals optB88, PBE-GX

  • Local XC: HLE16, KT1, KT2, KT3

  • Hybrid XC: CAM-QTP00, CAM-QTP01, rCAM-B3LYP, WP04, WC04, TPSS0

  • Double hybrid XC: DSD-PBEPBE-D3, DSD-PBEP86-D3, DSD-PBEB95-D3, PTPSS-D3, PWPB95-D3, B2GPPLYP, PBE-QIDH, LS1DH-PBE

  • SG-2 and SG-3 integration grids

  • D3 corrections

  • PBEh-3c gCP "low-cost" method

  • Bonded EDA

  • Adiabatic EDA

  • EDA based on symmetry-adapted perturbation theory (SAPT) + constrained DFT (CDFT)


  • [Performance improvements ]

    • Shared-memory parallel occ-RI-K algorithm for energy and gradients

    • Improved shared-memory parallel RI-MP2 algorithm

    • Improved shared-memory parallel algorithm for CC and EOM analytic gradients

    • Improved shared-memory parallel CCSD(T) algorithm

    • Shared-memory parallel implementation of constrained DFT

    • Improved shared-memory parallel performance of analytical frequency calculations

    • Improved shared-memory parallel performance and memory management in CIS and TDDFT calculations

    LEARN MORE ABOUT Q-CHEM 5.0:

    Q-Chem Webinar 26: A Preview of Q-Chem 5.0, March 23, 2017. A registration link, as well as further information, can be found here.