### r42814: Bugfix handling some MOPAC result files

Sometime MOPAC does not write the SCF symmetry labels to the result file. This caused problems when reading the result file by the GUI, for example ADFmovie would then not work properly.

### r42367: Bugfix mol2 import in ADFinput

The import would crash when some special mol2 bond types were used (nc, un, …)

The parameter specifies spacing of the initial grid in Angstrom, for example:

Clicking in graphs sometimes could lead to errors

### r41780: bugfix KFBrowser

When showing sections with an extreme amount of information in one section (more then 1 GB) the KFBrowser would crash

### r41755: bugfix for ADF-GUI startup

The ADF-GUI package did not properly handle SCMLICENSE when it is defined in your shell startup script.

### r41607: bugfix for importing cif files

Some cif files define the contents of a loop on a single line, as a result the import would fail.

### r41525: bugfix for revPBE functional in band

When using the revPBE functional, the program would print in the logfile and RUNKF file the PBE rather than the revPBE energy. The correct energy can be found in the output in the Energy section. One can also see in the same section the PBE value used in the logfile and RUNKF file.

Sometimes (especially when using the degeneracy key) ADFlevels did not read the contributions properly, leading to either a crash or strange interaction lines.<h3

You can now force this index to be in the location you like using the SCM_DOCINDEXDIR environment variable. This is mainly useful for use with central installations with many users, then the index may be put on some shared disk. Either set SCM_DOCINDEXDIR in your shell, or use the GUIPrefs Environment tab to set it. Obviously the first time the user needs write permission to create the index.

### r40589: bugfix spin and occupation panel in ADFinput

Switching unrestricted option and running a guess again would cause a crash

### r40476: bugfix for periodic DFTB, leading to inaccurate results

When using more than one k-point with big unit cells, the results were inaccurate leading to for instance bad phonone curves.

### r40108: bugfix for band and periodic dftb

Sometimes the error lattice displacement breaks symmetry occurs usually due to inexact coordinates. Even when disabeling symmetry the error persists. This has now been fixed.

### r40040: bugfix for band, NaN in bond energy

Sometimes the printed bond energy would be NaN. This was due to small negative densities in the calculation of the atomic reference inergies in the molecular grid.

### r39953: bugfix GGA and analytical frequencies

An issue has been resolved that would sometimes lead to CPKS non-convergence during analytical frequency calculations with GGAs.

### r39895: bugfix adfinput: bonds disappeared for periodic structures when changing periodicity

The bug had effect only on the display in the GUI, not on any calculation result.

### r39471: bugfix for band dispersion corrected calculations on molecules (nonperiodic).

In the ADF2008.01 a bug was introduced in the spin-orbit part of the calculated chemical shielding, which caused the calculated chemical shielding to be gauge dependent. This bug is relevant for spin-orbit coupled calculations for ADF versions ADF2008-ADF2013. The workaround with ZSOAO2007 is now the default. To get the (wrong) gauge dependent results back, use NOZSOAO2007 in the input for nmr.

### r39197: Fix typo in bond detection in GuessBonds

In the ADF2008.01 a bug was introduced in the spin-orbit part of the calculated chemical shielding, which caused the calculated chemical shielding to be gauge dependent. This bug is relevant for spin-orbit coupled calculations for ADF versions ADF2008-ADF2013. Workaround is to include the keyword ZSOAO2007 in the NMR part of the input:

ZSOAO2007


### r39028: Update MOPAC binaries

The MOPAC binaries now match the binaries from the OpenMOPAC web site of October 29, 2013. Most importantly, the linux version is statically linked, which should resolve problems running on recent linux systems.

### r38906: ADFinput fix bug with Occupations panel

If you would have moved ADFinput off the (main) screen ADFinput could crash when trying to show the Guess results

### r38819: BANDgui: fixed lattice constant of GaN

The wrong value was 5.45 and changed it to 4.52.

### r38603: ADFview color of labels next to color bars

Now if you change the Info Color the labels next to the color bars will also be adjusted

### r38585: bug fix open shell calculations with NBO6

Depending on the platform, the NBO6 calculations of open shell molecules could produce wrong results.

### r38583: GuessBonds improved

A minor change has been made to the routine in the GUI that determines bonds, to make sure H-H and similar diatomics are bonded.

### r38447: make Mopac aux file parser more robust

When very big numbers were present in the MOPAC aux file, they are not separated by spaces. This broke the parser that converted the MOPAC aux file to rkf.

### r38402: bugfix for adfinput pasting non-periodic stuff in periodic stuff

Now you can copy your molecule and paste it on top of a surface, for example.

### r38373: bugfix for band when using the pw91 potential

When using the Perdew-Wang 91 xc functional there could be a numerical issue. The program would either stop after the first SCF cycle.

### r38359: Remove requirement of the GLIBC version 2.7

At some point in the past a call to the sscanf C library function was added. After upgrading the build machine to CentoOS 6 this resulted all binaries requiring the minimal glibc version 2.7. This has been fixed now and the minimum required glibc version should be 2.3 again.

### r38273: ADF improve output excitation energies with perturbative inclusion of spin-orbit coupling

More output options are included for excitation energies that are calculated with the perturbative method for inclusion of spin-orbit coupling, that can be used for a closed shell ground state.

SOPERT
RELATIVISTIC SCALAR ZORA
EXCITATIONS
END
PRINT SOMATRIX


If one includes PRINT SOMATRIX the spin-orbit matrix on basis of singlet and triplet excited states will be printed. On the diagonal the singlet or triplet energies is added. The spin-orbit matrix has a real and imaginary part. This spin-orbit matrix is the one that is diagonalized to get the spin-orbit coupled excitation energies.

GSCORR


If one includes GSCORR the singlet ground state is included, which means that spin-orbit cupling can also have some effect on energy of the ground state. The spin-orbit matrix in this case is on basis of the ground state and the singlet and triplet excited states.

### r38155: scmd process now reads GUI prefs for environment

Note that if you make changes to the environment via GUIPrefs (SCM -> Prefs) you need to quit the full GUI, make sure scmd is no longer running, and then start a GUI module again.

### r38063: bugfix for band bulk jobs with a long axis

The norms of the functions (especially core functions) would be inaccurate and the program would stop with FROZEN CORE SEEMS TO BE TOO LARGE.

### r38044: Reaxff: specifying total system charge via geo file is now possible

A total system charge specified via the MOLCHARGE key in the geo file is now treaded correctly. This is done for compatibility with geo files used for forcefield fitting. Before this change, only the value specified by the syscha key in the control file used.

### r37971: bugfix band: COSMO with spin-polarization

It was not possible to run COSMO with the spin unrestricted option. The error would be: ERROR DETECTED: BlockPropertyModule: inconsistent dimensioning for var rho.

### r37966: bugfix for lattice optimizations with band and periodic DFTB

The program might stop with ERROR DETECTED: CheckIdempotentMatrixModule: too bad. Also not all lattice displacements might be found.

### r37897: bugfix for band COSMO calculations

When applying COSMO to a slab with the RemovePointsWithNegativeZ option, sometimes the solvation energy could be way too large. Another issue that was solved that the cvec=fitpot option was restored.

### r37886: ADFinput: write pressure for ReaxFF to control file with 12.6 format

Note the input is not compatible with older ReaxFF executables.

### r37830: bugfix adfprep: did not work for dftb jobs

When using adfreport via the command line, the generic key energy would not report the energy from a .rkf file written via MOPAC.

### 37762: bugfix band: NMR single-dipole method (with the correct_r option)

When doing a NMR calculation with the single-dipole method the resulting shielding would be nonsensical (NaN).

### 37744: bugfix band: NMR2MatrixEvaluatorModule::dk/dBas

When doing a NMR calculation with the single-dipole method the program could stop with a technical error, triggered by inconsistent handling of the sparseness of functions. The results of calculations that did not trigger this error will not be affected by this bug fix.

### r37637: Bugfix ADFjobs job archiving, removed job import/export

On windows the job archiving, and job import/export did not work. This has been fixed for job archiving, for now the the job import/export options have been removed.

### r37597: Fix ADFinput raman range option

In the input for ADF the RESPONSE block was always added, but it is not always needed.

### r37594: Change limits for the max number of SCF and geometry optimization steps

The default max number of SCF steps has been increased to 300. For geometry optimization the max number of steps is set by default to max(30,2*Nfree), where Nfree is the number of free variables. The typical value will thus be equal to six times the number of atoms.

### r37579: bugfix GUI: termination status on TAPE21 properly handled

If ADF ended with an error exit the GUI would crash on trying to read the resulting TAPE21 file.

### r37539: Bugfix ADFinput: New command could fail if Restraints panel was visible

In ADF2013 use is made of distance cut-offs for the calculation of the HF exchange integrals. By default the cut-off criteria for the use of distance effects in HF exchange integrals are automatically made more strict if a higher numerical integration accuracy is chosen. Included is the possiblility to set manually the distance cut-off threshold for the calculation of the HF exchange integrals. A value of 99 for hffit virtually excludes the possibility that something will be neglected.:

LINEARSCALING
HF_FIT hffit
END


In the simplest application of the LINEARSCALING keyword, if only one parameter is provided, hffit will get the value of linscal:

LINEARSCALING linscal


Note that ADF2013 also has a new default numerical integration scheme. The Voronoi numerical integration scheme, that was default in ADF2012, will be used in ADF2013 if one includes the key NOBECKEGRID.

### r37503: ADFspectra handling of FCF improved

Now if after the calculation of Franck-Condon factors you have an FCF spectrum on a t21 file that also contains other spectra, the other spectra are also available in ADFspectra.

### r37494: Bugfix B95 functional

There is now a shortcut for the B95 metagga functional (for correlation) with:

XC
MetaGGA B95
xcfun
END


This means the Becke88 functional icw with B95c correlation. This functional could already be used with:

XC
MetaGGA Becke88 B95c
xcfun
END


### r37487: Fix SCM Input command

In ADFjobs, the SCM→New Input command always starts a new empty ADFinput.

In other GUI modules, the SCM→Input command opens the current job in ADFinput (the matching .adf file). To reflect this changed behaviour, the name of the command has changed. When the GUI module does not have a file open yet, the SCM menu will still have a New Input command that starts a new empty ADFinput

### r37475: Bugfix ADFinput for DFTB phonon runs

If you specified the stepsize or interpol parameters for a DFTB phonon run, the input was incorrect (missing =).

### r37461: Bugfix ADFjobs remote jobs directory

When running remote jobs with ADFjobs, all remote jobs would be stored in the same remote job directory, which was determined by the first remote job running per ADFjobs session. This behaviour is incorrect, if you are saving jobs in different directories. The remote job directory is now properly determined per job.

### r37451: Bugfix job monitoring

Job monitoring was confused when the ps command gave output on stderr (for example when remote system is a Mac with Mountain Lion, and DYLD path adjusted).

### r37440: Bugfix band: reduce memory usage in initial phase

For bulk systems with a long unit cell one could get a memory allocation error.

### r37438: Bugfix band: symmetry issue with phonon calculation

At the end of a phonon run, the program might stop in the symops routine: TRANSLATION ERROR. SYMOPS.

### r37403: Bugfix running remote jobs

Fix job monitoring for remote jobs, fixing leftover processes for some users

### r37400: Domain-wide license files can now also be used under Windows

Customers with a site license can now also use their domain-wide license file on Windows. Separate entry for each Windows machine is no longer necessary. For the domain-wide license to work, all of the following conditions must be satisfied:

• the netbios name of the machine matches its hostname in the DNS domain for which the license file is issued,
• the computer is connected to the network, and
• the computer specified as a DNS server on the Windows machine is reachable from it.

### r37393: Change (increase) numerical precision used within GUI modules

As a result real numbers displayed in some GUI modules may be different (not in ADFinput, and only after 6 digits).

### r37362: Bug fix ReaxFF: allow more than 9999999 MD steps

The number of MD steps specified must still be less than 231=2147483648

### r37313: Bug fix ADFinput for BAND accuracy

When the Becke grid was used the overall accuracy parameter was missing.

The help info has been adjusted to make it clear what the value of the overall accuracy parameter will be when using the Becke grid (or the teVelde grid).

### r37272: Bug fix conversion of MOPAC results to RKF

For bigger systems the conversion of the normal mode labels would fail

### r37172: Bugfix deadlock in long linear transit optimizations with constraints.

An issue was resolved that could lead to a deadlock in a long linear transit calculation for a medium to large molecule

### r37101: Bugfix band: spin-unrestricted calculations failed with the direct option

The program would stop with ERROR DETECTED: kfrdnr: Attempt to read too many reals basis%H(VOC/VOC). This would occur when doing a spin unrestricted calculation in combination with either the so-called direct option, band interpolation or the effective mass option.

### r37145: Bugfix Builder in ADFinput

When you have a non-orthogonal cell in the Builder then newly added atoms were mapped back into the cell. Next, they were too close to other atoms and stuff was deleted, leading to problems. Now the newly added atoms are not mapped back into the cell (that should not have happened anyhow).

### r37101: Bugfix band: TB-mBJ potential for non-bulk systems

For non bulk systems the TB-mBJ potential had problems in regions of space where the density was very small.

### r37095: Bugfix band: GLLB-SC potential

Depending on the band structure the results of the GLLB-SC potential were wrong. The problem was that the homo and lumo energies could be wrong.

### r37050: Fix orientation of molecule and calculated field in cube files calculated by densf.

Before this fix the X and Z axes had their places switched. Now the orientation should be the same as displayed by ADFview.

### r37035: Bugfix included documentation

The pull-down menus with keywords and index etc were not working correctly.

### r36992: Bugfix band: lattice optimization issue

When doing a lattice optimization the geometry in the final single point calculation was wrong. One of the symptoms can be a complaint about bad normalization. Also the symmetry was broken.

### r36975: Bugfix symmetry handling dispersion dDsC icw hybrids

Results with the density dependent dispersion correction (dDsC) could be incorrect or produce NaN in case of symmetric molecules, for example, if hybrids were used.

### r36971: Bugfix ADFspectra handling FCF spectra

If the path to your license file contains spaces, there was a problem installing the MOPAC license.

### r36952: Bugfix ADFmovie swapping IRC path from t21

ADFmovie could not handle logfiles made by ADF2013 due to the coordinates in the logfile for the Create runs

### r36904: Handle BAND atom types

If you change the atom type in ADFinput via Atom details, this now works properly for BAND as well. You can use it for example to assign different basis sets to similar atoms, or to break symmetry.

### r36897: Fix saving jobs with incorrect inputs in ADFinput

When incompatible options are used, the user still has the option to save the input. This sometimes lead to a crash of ADFinput, depending on which conflicting options were present.