A python3 script computing bond and valence angle force constants using the Seminario (projected Hessian) method.
Usage example: python3 pyseminario.py pysem.inp > pysem.out
Content of the example input file (pysem.inp):
%FILES h2o_fq_nosym.fchk %END
%BONDS 3 2 %END
%ANGLES 3 1 2 %END
Comments on the format of the input file:
In the section %FILES <-> %END provide filenames (one per line; optionaly with path if not in the same directory) of fchk files (Gaussian) containing a Hessian
In the section %BONDS <-> %END provide pairs (one per line) of atom numbers for bonds for which force constant should be computed
In the section %ANGLES <-> %END provide triples (one per line) of atom numbers for angles for which force constant should be computed