Dplot display of HOMO and LUMO


Click here for full thread
Forum Vet
CCSD(T) is a perturbative method that generates just an energy result.

Quote:Extremis Jan 28th 7:55 am
I would like to make a cube file with HOMO / LUMO density that takes into consideration CCSD(T) electron correlation (not just SCF density), is there a way to do it?

I have tried to use a

vectors output filename.movecs

command inside the TCE block, but it doesn't work, is there another way?


Thanks,
Andreas