Q-Chem 4.4 正式發布

  • OCC-RI-K algorithm for the evaluation of exact exchange in energy and force calculations
  • Combinatorially-optimized exchange-correlation functionals:
    • wB97M-V (range-separated hybrid, meta-GGA functional with VV10 nonlocal correlation)
    • B97M-V (meta-GGA functional with VV10 nonlocal correlation)
    • wB97X-V (range-separated hybrid functional with VV10 nonlocal correlation)
  • Implementation of new exchange-correlation functionals from the literature, including:
    • MGGA_MS0, MGGA_MS1, MGGA_MS2, MGGA_MS2h, MGGA_MVS, MGGA_MVSh, PKZB, revTPSS, revTPSSh, SCAN, SCAN0, PBEsol, revPBE, revPBE0
    • N12, N12-SX, GAM, MN12-L, MN12-SX, MN15-L, dlDF
    • VV10, LC-VV10
    • B97-K, B97-D3(0), B97-3, tau-HCTH, tau-HCTHh
    • SRC1-R1, SRC1-R2, SRC2-R1, SRC2-R2
    • B1LYP, B1PW91, MPW1K, LRC-BOP, BHH, BB1K, PW6B95, PWB6K, B2PLYP
  • Hessian-free minimum point verification
  • Exciton-based excited-state models:
    • Ab initio Frenkel-Davydov model for coupled excitations in multi-chromophore systems.
    • TDDFT for molecular interactions [TDDFT(MI)], a set of local excitation approximations for efficient TDDFT calculations in multi-chromophore systems and for single chromophores in the presence of explicit solvent molecules.
  • Improvements to many-body and XSAPT methods
    • MPI-parallelized many-body expansion with analytic gradient.
    • Efficient atomic orbital implementation of XSAPT for both closed- and open-shell systems.
  • Thermostats for ab initio molecular dynamics.
  • Analytic energy gradient for the Ewald summation in QM/MM calculations.
  • Zeolite QM/MM methods.
  • EOM-MP2 methods for excitation, ionization and electron attachment energies.
  • Evaluation of polarizabilities using CCSD and EOM-CCSD wave functions.
  • Distributed-memory parallel implementation of CC and EOM-CC methods and performance improvements in disk-based algorithms.
  • Improvements to the maximum overlap method (MOM) for SCF calculations.
  • Non-equilibrium PCM method to describe solvent effects in ADC excited-state calculations.
  • Spin-flip ADC method.

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