ideas.txt

Todo

- Refit polarisabilities
- Try w. middle bonds in acenes as single also?

TO FIT: 
Important: C, single, pi, S
Less important: Si, double, triple, N, O

Use nTs and acenes to fit first four, Morpurgo for others?

Also have set of vsmall molecules


Original C, S values are from a very old fit /Users/Shez/Dropbox/Phd/PythonPolarization/Singlemol_Pol_Detemination/old/nTneutfit.out. This fits oligothiophenes using only isotropically polarisable atoms.








Ideas for bonds:

- Fit single, 1.5, triple, etc manually
- Find some description based upon lenth of bond, more Thole like?

SUPPOSE:
- Polarisability scales with number of electrons in bond (or square? Establish relation.)

EG. Alpha = nelectrons * const

- Number of bonds something like inverse with bond length

EG. Nelectrons = (a-bondlength)/const
Nelectrons = a/(bondlength+const)
Would allow relation to be established


-Edit aniso script in order to rotate [bondmag],0,0 to vector in bond direction (already defined)
-Edit modify polarisability script such that magnitude is multiplied for bonds while fitting. (Maybe do this for all points)
-Redo fit for oligothiophenes...!