Usage: msinp [--adf ADFVERSION] [-t TYPE] [-c CHAR][-m MULT][-r][-u] [-n X] [-q] [--tsid II] [--version] [-h] [FilesToBeProcessed] Either start from a coordinates file (*.angs/*.xyz) or based on outputfile, do a follow-up calculation (e.g. freqs, spectroscopy). (the version of ADF/AMS/Orca is taken from ADFVersion.txt, if present; see also --adf option) --adf ADFVersion: 2017 Version 2017.* (and perhaps 2018.*) 2019.1 Version 2019.1xx (does NOT include scf%mixing1) 2019.3 Version 2019.3xx (includes scf%mixing1) 2020 Version 2020 (based on AMS) 2021 Version 2021 (based on AMS) 2022 Version 2022 (based on AMS) 2023.1 Version 2023.1 (based on AMS) 2024.1 Version 2024.1 (based on AMS) Orca Version 6.0.0 Default if no ADFVersion.txt file present: 2024.1 (machine dependent) NB. This choice overrules the value taken from ADFVersion.txt (default option) -t TYPE bodsep BODSEP input epr EPR calculation frq Vibrational IR frequency analysis for thermodynamics fwdrev Followup on frq, forward/reverse optimization to connect TS with reactant and product isotp Isotope effect for freq. calculations, restart from freq. run WITH LABELLED ATOMS (!) lt Linear transit constrained geometry optimization mecp Minimum Energy Crossing Point search moss Mossbauer spectroscopy (see agm2 / agm4 script for getting values from output) nmr NMR spectroscopy opt Geometry optimization raman Resonance Raman frequency analysis sp Single point (generates t21 file) ts Transition state search uv UV-vis absorption spectroscopy (excited states) xas X-Ray Absorption spectroscopy (XANES) The following four options only when initiating with *angs/*xyz files -c CHAR always use CHARGE -m MULT always use MULTIPLICITY -r always use spin-Restricted (closed-shell) singlet -u always use spin-Unrestricted (open-shell) singlet -n X add names of XC functional and basis set to input filename 1 do add (default) 0 do not add -q use QUILD for optimizations and Transition State searches (if available) --tsid TSID use TSID as frequency for TSs to be move fwdrev along (default 1) --version show version of msinp -h show help function (this message) -i (obsolete) initiate a new calculation series starting from a coordinate file (angs/xyz) (starting with version 2025.03 no longer needed) Files Either *angs/*xyz (starting new inputs) or *out (transformation)