Other bug fixes

The possibility to use only STO functions in BAND without Numerical AOs has been restored.

The use of point charges in EPR for calculations of Nucleus-Independent Chemical Shifts has been fixed.

An inconsistency in the reordering of point charges of symmetric molecules has been fixed.

A small inconsistency in the symmetry treatment of the EPR/NMR program in case of frozen core has been corrected as well as another small bug related to the spin-orbit treatment in this code.

The option adf -h has been restored.

The value of the parameter MXNR14 has been increased in the QM/MM code to avoid problems in exceptional geometries.

Some minor issues with the treatment of the BASIS key have been solved.

A bug in running geometry optimization with the nondefault DISK BASIS option has been solved.

Problematic geometry optimizations for certain small highly-symmetric geometry optimizations in COSMO calculations has been solved by using all integration points by default in such calculations.

A bug in the rotational part of the thermal analysis in frequency calculations has been fixed that occurred for certain symmetric molecules.

A bug in the Multipole-Derived charge analysis, leading to an error message Internal Error Stein, has been fixed by handling singular matrices differently.

The possibility to print a limited number of MOs has been restored.

An inconsitency in the use of length units between densf and cntrs has been solved.

Utility udmpkf has been fixed to work on all platforms.

ADFview can now handle unrestricted orbitals and it can handle very long lists of orbitals and other properties.

And some other minor bugs.

 

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