Hi,
Currently, I am using the above-mentioned functional for the optimization of metallic nanoparticles. I've noticed that in the test example (h2o-camb3lyp-pol-cdfit.nw) , there is a line "set int:cando_txs f". I get identical results whether I include that line or not. Can anyone tell me what is the function of that line? I could not find it anywhere on the NWChem website. Thank you for your help.
Regards,
Bryne
|