/NWC2Dy

python-script to convert output-data of NWchem to an input-file required by other programme

Primary LanguagePython

======PURPOSE OF NW2DY=====
NW2DY uses the output of a modified nwchem-installation to create the input for an other programme.

The usage of NW2Dy requires a changed NWChem-version having more detailed output.
The changes can be done using the following patches:

=======PATCHES=======
movecs.patch --> print all coefficients for molecular orbitals that are >0
tddft.patch  --> print all CI coefficients with required accuracy.
Print1e.patch -> to print overlap matrix more detailed.

==== RESTRICTIONS =====
works only for systems with singlet initial states.