Hello,
I've problems in converging an excited state in NWChem within ODFT. I prepared the excited state with the OCCUP keyword. I didn't find a way to use DFT+U in NWCHem that's why I wanted to try another convergence algorithm - cgmin. With this algorithm I got a converged solution but it was only the ground state of the system. It seems that cgmin ignores my OCCUP-settings. You can find my input attached - do you know what I did wrong or what I can try to converge the system?
Andreas
============================== echo of input deck ==============================
title "Cu oxo TD-B3LYP excitation"
echo
scratch_dir ./scratch
start Cu_oxo
##
## cc-pvdz / B3LYP optimized
##
## Note: you are required to explicitly name the geometry
##
geometry "system" units angstroms nocenter noautoz noautosym
Cu -1.37626700 -0.00002100 -0.00022800
Cu 1.37626900 0.00001800 0.00017600
O 0.00000600 -1.15692500 0.07541400
O -0.00000500 1.15692300 -0.07544900
N -2.81962200 -1.34524600 0.09969300
N -2.81960100 1.34524300 -0.09981100
N 2.81962100 1.34527400 -0.09933200
N 2.81960000 -1.34527000 0.09947700
C -4.12168200 -0.70617400 -0.28308200
C -4.12153100 0.70623600 0.28351200
C 4.12166000 0.70610700 0.28335500
C 4.12154900 -0.70615700 -0.28360200
H 4.97561900 1.29248700 -0.08800500
H -4.17425700 -0.69187800 -1.38275600
H -4.97562200 -1.29245500 0.08847900
H -4.17364600 0.69194700 1.38320700
H -4.97559800 1.29255700 -0.08769400
H 4.97559600 -1.29256900 0.08750400
H 4.17373100 -0.69158400 -1.38329100
H 4.17417100 0.69153000 1.38302800
H 2.85398200 -1.70736700 1.06126800
H -2.85403600 1.70706200 -1.06170500
H 2.60717300 -2.15930900 -0.48877400
H -2.60714900 2.15945000 0.48819600
H 2.60740100 2.15930300 0.48900700
H -2.60745000 -2.15943800 -0.48843700
H 2.85373400 1.70740600 -1.06111900
H -2.85367600 -1.70711100 1.06158200
end
basis
* library cc-pvdz file /pc2work/anlu/nwchem-6.3-src.2013-05-28/src/basis/libraries/
end
charge 2
##Prepare a result of a TDDFT-calculation
occup
72 72
1.0 1.0 # 1
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 5
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 10
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 15
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 20
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 25
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 30
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 35
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 40
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 45
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 50
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 55
0.99745984 1.0
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 # 60
1.0 1.0
1.0 1.0
0.070086937 1.0
1.0 1.0
1.0 1.0 # 65
1.0 1.0
1.0 1.0
0.93719439 1.0
1.0 1.0
1.0 1.0 # 70
0.929913062 0.0
0.065345769 0.0
end
dft
odft
xc b3lyp
grid fine
convergence damp 80
mult 1
maxiter 400
cgmin
end
task dft energy
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