GitHub - BalticPinguin/NWC2Dy: python-script to convert output-data of NWchem to an input-file required by other programme

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

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Name		Name	Last commit message	Last commit date
Latest commit History 25 Commits
test		test
DOC.html		DOC.html
NW2Dy.py		NW2Dy.py
NWO2molden.py		NWO2molden.py
Print1e.patch		Print1e.patch
README		README
movecs.patch		movecs.patch
roks.patch		roks.patch
rw2dy.py		rw2dy.py
tddft.patch		tddft.patch
unrest_rw2dy.py		unrest_rw2dy.py

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======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.