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.