Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields.

Fortran F90 (module) implementation of Martin Korths Hydrogen-bond correction term.

TODO Nitrogen term

Martin Korth,
J. Chem. Theory Comput., 2010, 6 (12), pp 3808–3816,
DOI: 10.1021/ct100408b

Kromann JC, Christensen AS, Steinmann C, Korth M, Jensen JH.
PeerJ 2:e449, 2014
DOI: 10.7717/peerj.449

Use the make script. Change compiler if you use something else than gfortran.

make

Default parameters are for the PM6-D3H+ model.

nitrogen = -0.11
oxygen   = -0.12

change it either via source code, or use a parameter file.

You will properly want to use the module as part of a QM/SQM package, but if you just want to try it out, use it as.

./f3_exe [OPTIONS] <structure.xyz>

options:

-v,        --version        print version information and exit
-h,        --help           print usage information and exit
-p <file>, --param <file>   use parameter file <par.dat>
-d,        --debug          print debug information
-g,        --gradient       calculate and print gradient

to calculate the correction energy of the XYZ structure.

If you want to calculate the gradient of a structure you can call

./f3_exe -g <structure.xyz>

Included is a parameter file and structure.xyz

./f3_exe -p examples/parameter.dat examples/structure.xyz

If you want to implement the module in a QM package, you can. It should be simple. Look in the src/f3.f90 and src/f3_program.f90 to see how to properly use the module.