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

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BalticPinguin/NWC2Dy

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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.

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

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