Hello
I am a brand new user of NWchem. I am trying to run TDDFT with triplet transition of an Ir complexes, but unfortunately, it doesn't give any result even after running long time. I have done the same job already with Gaussian09. I have used following input, Would you please help me to find out any mistake. Mention that I wanna transition energy only.
start LH-201
charge 1
Title "TDDFT LH-201 pbe0/6-31G*"
geometry
C -9.037785556873 -9.510911495981 -4.969118354110
C -7.674013396361 -9.233544080815 -5.020624368781
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.
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C -8.077791554155 -13.154920287660 -21.198998412450
H -6.114287980164 -13.537121786477 -20.396350958644
H -9.998625607673 -12.461071743642 -21.887111271622
H -8.910497178121 -5.192409669076 -22.867930076921
H -8.207721932239 -14.161130469268 -21.586811031379
end
basis
Ir library "LANL2DZ ECP"
c library 6-31G*
H library 6-31G*
N library 6-31G*
end
ecp
Ir library "LANL2DZ ECP"
end
DFT
XC PBE0
end
TDDFT
NROOTS 40
NOTRIPLET
end
TASK TDDFT energy
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