I now realise that this was my fault for not throughly reading the manual. What I want is two DFT calculations and not 'SCF'. I am used to other programs where you specify UHF to do unrestricted DFT and hence my confusion. Thanks for the help
The input that I found which works for my purposes is:
dft
xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0
cam 0.30 cam_alpha 0.25 cam_beta 0.75
direct
end
basis
h library 6-31+G*
c library 6-31+G*
end
geometry
C -0.004258560 -0.666846860 0.000000000
C 0.065798460 0.664851530 0.000000000
H 0.895890970 -1.291012630 0.000000000
H -0.964177780 -1.193752720 0.000000000
H 1.026094150 1.191512990 0.000000000
H -0.834243670 1.288658510 0.000000000
end
task dft energy
charge 1
dft
odft
mult 2
end
task dft energy
|