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| 3:50:10 AM PDT - Mon, Oct 24th 2011 |
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CAM-B3LYP TDDFT different results in G09 and Nwchem
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Dear NWChem users,
I was wondering if there is some reason why gaussian (g09) and nwchem (6.0 version) are giving different results when using cam-b3lyp to perform a tddft calculation with the input files written below.
These are my input files and the relevant part of the outputs:
g09 input file:
%nproc=4
%mem=6GB
%chk=h2o.chk
- P CAM-B3LYP/6-31G* TD=(Nstates=20) scf=(maxcycle=500)
H2O
0 1
O 0.00000000 0.00000000 0.11920704
H 0.75933475 0.00000000 -0.47682817
H -0.75933475 0.00000000 -0.47682817
In output:
Excitation energies and oscillator strengths:
Excited State 1: Singlet-B1 8.0411 eV 154.19 nm f=0.0138 =0.000
5 -> 6 0.70696
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -76.0847355115
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A2 10.1126 eV 122.60 nm f=0.0000 <S**2>=0.000
5 -> 7 0.70611
...
nwchem input file:
START h2o_cam
TITLE "CAM-B3LYP/6-31G* H2O"
GEOMETRY
O 0.00000000 0.00000000 0.11920704
H 0.75933475 0.00000000 -0.47682817
H -0.75933475 0.00000000 -0.47682817
END
BASIS
* library 6-31G*
END
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
direct
iterations 800
END
TDDFT
RPA
NROOTS 20
SINGLET
NOTRIPLET
TARGET 1
END
TASK TDDFT ENERGY
In output file:
-------------------------------------------------------
Root 1 singlet b2 0.076745878 a.u. ( 2.0883625 eV)
-------------------------------------------------------
Transition Moments X 0.00000 Y -0.26940 Z 0.00000
Oscillator Strength 0.00371
Occ. 4 a1 --- Virt. 10 b2 0.05970 Y
Occ. 5 b2 --- Virt. 6 a1 -0.98434 X
Occ. 5 b2 --- Virt. 9 a1 -0.16505 X
Occ. 5 b2 --- Virt. 13 a1 0.09073 X
-------------------------------------------------------
Could anybody shed light on this issue? Is anything wrong with my input file?
Thanks in advance,
Pablo.
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