Hello Everyone, I'm working with vdw interractions for C in a double wall carbon nano-tube. What I have realized is that using the vdw requires very good basis set and the regular DZP doesn't work anymore. Even TZDP is not sufficient, according to Guillermo Roma´n-Pe´rez et al. PRL, 103, 096102 (2009), they needed a TZDP optimized basis + BSSE corrections. Please could some explain of how to actually apply BSSE corrections? Also I read some discussions on the previous threads about using diffuse orbitals instead of BSSE, how do i use diffuse orbitals in siesta?
If both the above options can be used I would like to know which one is computationally more efficient. P.S. If possible please could you provide examples. Regards, Juzar Thingna Department of Physics, Center for Computation Science and Engineering, National University of Singapore.
