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NoSpherA2 is a command-line executable that can perform various tasks. Common tasks and exemplary use:

Calculate .tsc file from wfn/wfx file:

Requriements:

• A .cif with the asymmetric unit and information about the space group
• A .wfn with at least the asymmetric unit calculated by common QM packages
• A .hkl file with the reflections to be used for the .tsc file

NoSpherA2.exe -cif <name>.cif -hkl <name>.hkl -wfn <name>.wfn/.wfx

Calculate .tsc file from multiple wfn/wfx files:

Requriements:

• A .cif with the asymmetric unit and information about the space group
• A series of .wfns with, in combination, at least the asymmetric unit calculated by common QM packages and corresponding PART instructions
• A .hkl file with the reflections to be used for the .tsc file

NoSpherA2.exe -cif <name>.cif -hkl <name>.hkl -mtc <name1>.wfn/.wfx 0 <name2>.wfn/.wfx 0

Calculate .tsc file from multiple wfn/wfx and CIF files:

Requriements:

• A series of .cifs with the unit to be used and information about the space group
• A series of .wfns with, in combination, at least the atoms mentioned in the CIFs, calculated by common QM packages and corresponding PART instructions
• A .hkl file with the reflections to be used for the .tsc file

NoSpherA2.exe -hkl <name>.hkl -cmtc <name1>.wfn/.wfx <name1>.cif 0 <name2>.wfn/.wfx <name2>.cif 0

Calculate a .tsc file including a twin law:

Requriements:

• A .cif with the asymmetric unit and information about the space group
• A .wfn with at least the asymmetric unit calculated by common QM packages
• A .hkl file with the reflections to be used for the .tsc file
• The twin law matrix (9 numbers)

NoSpherA2.exe -cif <name>.cif -hkl <name>.hkl -wfn <name>.wfn/.wfx -twin 1 0 0 0 -1 0 0 0 -1

Additional commands:

• -cpus specify how many CPUs are to be used maximum (default: ALL)
• -acc Specify accuracy of the Becke grid [0,1,2,3,4] (default: 2)
• -ED Convert the generated structure factors for Electron diffraction (Requires wfn, cif, hkl)
• -v Enable debug output
• -fractal Given a .cube file of residual density performs fractal dimension analysis (Meindl-Henn Plot)
• -IAM calculates spherical Atom form Factors using Thakkar atomic wavefunctions (Requires coordinates from xyz or wfn)
• -eli, -elf, -lap, -esp, -rdg, -def Switch on Calculation of corresponding property. Requries WFN and CIF
• -merge Given two tsc files will combine them to one file
• -radius defines a radius in A around the atoms for which properties are evaluated (default 2.0)