Usage of MSC: msc -i input[.sin] [-it sin] -o output[.sout] [-ot sout] [-d] [-h] [-k kmat] [-mv mxvibs] [-r] [-ts idtsrc] [-fd fact] [-v] [-nolt] - sin should correspond to one of the input formats available - sout should correspond to one of the input formats available - with the -it option you can specify the format of the input - with the -ot option you can specify the format of the output Other options: -d DEBUG option -g IDGEO Number of geometry cycle to read geometry from -h HELP option (this option) -k kmat read the connection matrix from the file kmat (first three integers per line are used, rest is ignored) -mv mxvibs maximum number of vibrations (read from ADF-frequencies output) to write to XYZ file -r rearranges atom order, hydrogens follow atom to which they are bonded, etc. -ts idtsrc id of transition-state frequency that should be ignored when distorting geometry along imaginary freqs -isotp FILE Isotope file for recalculating frequencies -fd fact Total length of distortion vector along imaginary frequencies when reading vibrational frequencies -nolt Do not write coordinate files for all LinearTransit steps -v verbose output I N P U T F O R M A T O P T I O N S adfinp ADF input-file adfout ADF output-file amsout AMS output-file angs Atomname with XYZ coordinates in Angstroms arc mopac archive (result) file bohrs Atomname with XYZ coordinates in Bohrs (atomic units) cfour CFOUR outputfile dat mopac inputfile drf DRF90 inputfile or last EXTERNAL block in DRF90 outputfile drfout DRF90 outputfile nwchem NWChem outputfile nwqmmm NewQMMM (or NewMM) optimized geometry orca Orca output-file out QUILD output-file pdb PDB file psi4 Psi4 output-file quild QUILD output-file xyz XYZ file O U T P U T F O R M A T O P T I O N S adfc ADF-inputfile without GEOVAR block, ATOMS in Cartesian format adfz ADF-inputfile without GEOVAR block, ATOMS in Z-matrix format amv ADF movie files for visualizing vibrations angs Atomname with XYZ coordinates in Angstroms bohrs Atomname with XYZ coordinates in Bohrs c3d C3D file conn Connect file for IntraFF dat mopac inputfile (Cartesian) datz mopac inputfile (Z-matrix) frqpdb iMol pdb moviefile for visualizing vibrations from ADF output molden molden formatted file for visualizing reaction profiles molf molden formatted file for visualizing vibrational frequencies with XYZviewer movpdb Movie-PDB file (for use with iMol/BioDesigner) opth ADF-inputfile with GEOVAR block, ATOMS in Z-matrix format, atoms fixed except hydrogens pdb PDB file qmmm ADF-QMMM file (needs DRF input) rep Report file with bonds, angles, dihedrals xyz XYZ file (for use with viewers like iMol, Molekel, etc.) zmat ZMAT formatted file for use with CFOUR, geometry optimizations zmatsp ZMAT formatted file for use with CFOUR, single point