CDFT for C60-rubrene

Click here for full thread

Just Got Here

4:45:16 AM PDT - Tue, May 19th 2015

basis spherical

* library cc-pVTZ

end

dft

xc b3lyp

convergence nolevelshifting #sinnvoll bei CDFT

tolerances tight

iterations 1000 

### Constrained DFT

# cdft atm_anfang atm_ende charge q

cdft 1 70 charge 1.0

cdft 71 130 charge -1.0

end

task dft energy