# Trunk Changelog

New features and major improvements to the last ADF Modeling Suite release, listing last changes first. The revision number corresponds to that of the development snapshots.

### r71278: Tools for mode selective vibrational analysis added to AMS: Mode Scanning, Mode Refinement, and Mode Tracking

Adds some tools for the calculation and analysis of vibrational modes: Mode Scanning (the equivalent to ADF's ScanFreq keyword), Mode Refinement and Mode Tracking (experimental). The latter two methods can be used for the calculation of select modes or select regions of the vibrational spectrum, whereas Mode Scanning can be used to obtain more accurate approximations of the vibrational mode properties. See the vibrational analysis section in the AMS driver manual.

### r70713: DENSF: Lone pair localization via Coulomb potential minima.

No special input key is required. The Coulpot minima are analyzed automatically by DENSF if "Potential Coul SCF" is requested and the grid is regular and rectangular.

Results are saved in TAPE41 section "Coulpot minima". Variables:
"Number of minima" - number of the found minima;
"Coords 1" - coordinates if the 1st minimum in Bohr;
"Potential 1" - value of the Coulomb potential at this point;
"Eigenvalues 1" - three eigenvalues of the corresponding Coulomb potential Hessian;
"Eigenvectors 1" - corresponding eigenvectors as 3x3 matrix;
"Coords 2" - coordinates if the 2nd minimum in Bohr;
...

A located minimum of the Coulomb potential is visualized as an ellipsoid at the corresponding position. The size of the ellipsoid corresponds to the magnitude of the eigenvalue in the direction of the corresponding eigenvector.

The simple grid-based method used to find the minima may find false ones in a very shallow valley (for example for atoms with two lone pairs).

### r70487: AMS: AddMolecules (aka molecule gun) and RemoveMolecules are implemented as part of MolecularDynamics

See the AMS User Guide for details.

### r70485: Improved performance of the input handling system

The text input to JSON conversion is now done by a Fortran component instead of through a Python script. This reduces the startup times for the Fortran programs. Furthermore the JSON structure is now traversed more efficiently when it is accessed, improving the performance for very large input files.

### r69978: Reaxff: extended the rxffutil utility with some options

The new options include printing some basic information about the known reaxff parameters and preparation of the params files used for reaxff parameter fitting. Some examples:

Prepare params file for optimization of all parameters of the C-O bond block and the first C-O-O-C torsion parameter (both blocks!) in the TiOCHNCl.ff force-field.

$rxffutil.exe params --ff=$ADFRESOURCES/ForceFields/ReaxFF/TiOCHNCl.ff b%CO t%COOC:1
#     Key          delta         min         max     comment
3   4   1    1.017360     95.6228    197.3588     # b%CO:1 E(Sigma)
3   4   2    1.057032     58.4169    164.1201     # b%CO:2 E(Pi)
3   4   3    1.248792      5.5000    130.3792     # b%CO:3 E(Pi2)
3   4   4    0.019273     -1.3755      0.5518     # b%CO:4 p_be1
3   4   5    0.002831     -0.3906     -0.1075     # b%CO:5 p_bo5
3   4   6    0.000000      1.0000      1.0000     # b%CO:6 13corr flag
3   4   7    0.094704     10.2503     19.7207     # b%CO:7 p_bo6
3   4   8    0.007175      0.3796      1.0971     # b%CO:8 p_ovun1
3   4   9    0.037882      0.3211      4.1093     # b%CO:9 p_be2
3   4  10    0.003587     -0.5875     -0.2288     # b%CO:10 p_bo3
3   4  11    0.027827      6.7927      9.5754     # b%CO:11 p_bo4
3   4  12    0.000000      1.0000      1.0000     # b%CO:12
3   4  13    0.001969     -0.2877     -0.0908     # b%CO:13 p_bo1
3   4  14    0.012328      4.5000      5.7328     # b%CO:14 p_bo2
3   4  15    0.010000      0.0000      1.0000     # b%CO:15 ovcoord flag
3   4  16    0.012141      0.0000      1.2141     # b%CO:16 p_xel1 (ereax)
6  16   1    0.055006     -2.0324      3.4682     # t%COOC:1 V1
6  41   1    0.055006     -2.0324      3.4682     # t%COOC:1 V1


Print some basic info about known H-Pt-H angle parameters (use first parameter only for clarity), list files where this parameter is present:

### r68577: ADFinput: when saving fails, do not set job name in window

For example, when trying to save your setup in a location where you have no write permission.

### r68502: AMS MD: Rename the "NHC" barostat to MTK

It should have always been called MTK as it implements the Martyna-Tobias-Klein equations, but it accidentally ended up under the confusing "NHC" name.

### r68497: AMS MD: Disable Preserve CenterOfMass by default

It only makes sense in rare situations (long free-boundary simulations or 3D periodic inhomogeneous systems with one heavy component surrounded by solvent where the Brownian drift of the CoM may be annoying) and leads to surprising spurious translation of all other systems.

### r68493: ADF: Fixed a bug in RamanRange with hybrid XC functionals

Before the fix, the Raman intensities were calculated using the Response module, which resulted in incorrect results. With this fix, the AOResponse module is used instead, which does work with hybrids.

### r68487: ADFmovie: converged geometries only for an IRC calculation will show all final IRC geometries

If not converged, it will be mentioned in the label (if that info is available, ie ADF2018 or later).

### r68433: Velocities from file for AMS MD, fix rare problem of ADFjobs hanging, fix ADFjobs for non-job files

The option to select the file with AMD MD velocities was in expert options, moved to the AMD MD panel.

The scmd daemon could crash when generating the errors file when a job finishes due to a race condition. This lead to ADFjobs hanging.

ADFjobs had visual update issues with jobs that are actually not jobs (like just a .xyz file).

# r68390: AMS2018.101 released

AMS2018 has been released. Please see Release notes for a list of new features and improvements.