Sept 30, 2018 R3 Public Release

New public release with:

  • New general features

    • Analytic Raman intensities for DFTB (Y. Nishimoto).
    • Replica-exchange umbrella sampling (S. Ito).
    • Subgroups in GDDI (A. Gaenko, S. Pruitt)
    • Density of states (DOS).
    • Assign blocks of tasks for DLB (instead of individual tasks).
    • DFTB input simplified (can omit parameter file names).

  • New FMO features

    • FMO-DFTB/AFO (Y. Nishimoto)
    • ESP-PC approximation for FMO Hessians (H. Nakata).
    • FMO/LCMO(X) and FMO3/F(X).
    • PIEDA/DFT and PIEDA/DFTB.
    • Fluctuation analysis for FMO/MD.
    • FMO/SMD solvation model.
    • Numerical gradient for FMO.
    • Any number of atoms in FMO/MD.
    • Solvent dipole contributions for FMO/PCM.
    • Direct matrix inversion in FMO/PCM.
    • Charge difference printed in FMO-DFTB showing convergence.

  • Changes of option defaults

    • The defaults of DAMPEX and HUBDER for DFTB3 were changed for 3ob-3-1 parameters.
    • Umbrella sampling MD's option IUSTYP=1 was changed to agree with other programs; the old way is available with IUSTYP=-1.

Along with a few minor fixes:

  • For systems without electrons (Na+ etc), DFTB gradient had a bug.
  • DFTB did not use the origin in computing dipoles.
  • FMO1/PCM had a bug with IDISP=1.
  • FMO/FDD/PCM did not work with OPTFMO.
  • FMO/F did not work with PCM.
  • In FMO/PCM[1(n)], virial components were not computed properly.
  • Quadrupole and octupole moments had a parallel bug.
  • FMO0 generated wrong F30 file.
  • Stability analysis did not work in multilayer FMO.
  • FMO/PCM gradient had a bug with ESP-PC.
  • Charges were not reused in FMO-DFTB/MD.
  • F40, stored in DDI memory, had a bug with Raman.
  • In DFTB, d-orbitals resulted in NaN.
  • FMO/FDD/PCM had a memory bug in the gradient.
  • MD did not print incremental energy for JEVERY>10.
  • FMO/SA did not work properly for correlated methods.
  • SCS-MP2 energies were wrong for FMO-MP2/AB runs.
  • RUNTYP=FMOHESS did not work with DDI-stored F40.
  • DFTB Hessian did not work with DISP=SK(HP).
  • In the Jan, 2017 changes, FMO gradient may have been affected.
  • EOM/CCSD3A was not checked properly.
  • FMO-MP2 erroneously aborted by checking consistency in $DATA.
  • HW ECP did not work with FMO.

Software related changes:

  • VB2000 is not longer compiled by default. To enable VB2000 modify compall and lked.

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