Hi,
I am attempting a TDDFT energy calculation on a small metal complex. The relevant part of my input reads
dft
odft
mult 6
xc b3lyp
vectors output comp.movecs
iterations 999
grid fine
noio
end
tddft
rpa
nroots 10
algorithm 1
end
# B3LYP
task tddft energy
# CAM-B3LYP
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 cam 0.33
cam_alpha 0.19 cam_beta 0.46
end
task tddft energy
The B3LYP TDDFT completes, but the CAM-B3LYP chokes during input parsing:
...
Target root = 1
Target symmetry = none
Ground state energy = -2103.175698344862
Excitation energy = 0.055532101594
Excited state energy = -2103.120166243269
Task times cpu: 1485.5s wall: 1310.9s
NWChem Input Module
-------------------
xc [acm],
[b3lyp ],
[beckehandh],
...
------------------------------------------------------------------------
xc_input: invalid format 0
------------------------------------------------------------------------
There is an error in the input file
The input for the functional is taken straight from the documentation page, so I'm at a loss. Is CAM-B3LYP allowed for TDDFT?
Thanks; Chris
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