BDFFrag

BDFFRAG is a small tool to generate input for FLMO calculation. BDFFRAG uses Gaussian input file prepared from Gaussview to generate FLMO input automatically for BDF. Connectivity information will be used. Note that it is recommended to call BDFFrag from the autofrag module, which is usually more convenient.

Input format:

#HF 3-21G       

Lines of Gaussian input

cutbond    # define which bond will be cut to get atomic groups.
3 C C 1.0 C N 1.5 C O 1.5
centeratoms # define center atoms used to generate molecule fragment via K-mean cluster algorithm
1  5  9  3
radbuff       # define buffer radius (Angstrom), default 2.0
4.5

All additional keywords at the end (cutbond, centeratoms, radbuff) can be omitted; sensible default values will be automatically assigned to them. Even the connectivity information can be omitted as well (but make sure to remove "geom=connectivity" from the Gaussian keyword line); in this case the script automatically deduces the bonding pattern. The usual Gaussian keyword "units=bohr" is respected by the script.

To run command

$BDFHOME/sbin/bdffrag.py inputfile

A file named tmp.inp will be generated. You may modify it by yourself. Call bdffrag.py without command line argument to see more options.

Good luck!