| 11:11:52 AM PDT - Thu, Oct 17th 2013 |
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with pleasure. I used 12 cores on a dedicated INtel processor. input is below. what else would you need?
title "JF34_3_4_3 Gaussian M062X geometry UVVIS and CD"
echo
memory 18000 mb
permanent_dir /Users/jbaltrus/Gloer/JF34_3_4_3/nwchem
scratch_dir /Users/jbaltrus/Gloer/JF34_3_4_3/nwchem
geometry
H 0.199127000 2.382080000 2.801032000
C -0.505942000 1.581743000 3.008654000
C -2.368787000 -0.444282000 3.584499000
C -0.772223000 0.611725000 2.049311000
C -1.154195000 1.557727000 4.247886000
C -2.081459000 0.556131000 4.543004000
C -1.702976000 -0.372135000 2.364284000
H -0.955084000 2.317060000 4.995275000
C -3.285827000 -1.553102000 3.815324000
C -3.282612000 -2.634555000 2.752759000
H -4.212562000 -3.203960000 2.826588000
H -2.458409000 -3.312393000 3.017186000
C -3.086830000 -2.152976000 1.299798000
N -1.931119000 -1.227791000 1.292040000
O -3.958283000 -1.652425000 4.839819000
C -2.799334000 -3.371446000 0.422551000
H -2.746068000 -3.094493000 -0.629983000
H -3.601975000 -4.102199000 0.558797000
H -1.852598000 -3.835743000 0.715672000
C -4.321904000 -1.394882000 0.803901000
H -4.540128000 -0.534701000 1.445902000
H -5.192955000 -2.056554000 0.802883000
H -4.152411000 -1.037502000 -0.215574000
C -0.290763000 0.366892000 0.641823000
C -1.274467000 -0.732390000 0.177089000
O -1.459967000 -1.098007000 -0.968409000
O -2.691980000 0.556437000 5.739250000
H -3.316139000 -0.202932000 5.755201000
C 1.192608000 -0.179206000 0.525768000
C -0.345441000 1.568991000 -0.336129000
H -1.317148000 1.624067000 -0.834641000
H -0.212906000 2.503109000 0.218593000
C 0.796301000 1.369574000 -1.344844000
C 1.428915000 0.004884000 -0.984908000
H 0.803656000 -0.742393000 -1.483400000
C 1.323407000 -1.643720000 0.947038000
H 2.370987000 -1.956961000 0.881361000
H 0.733939000 -2.306339000 0.304053000
H 0.997517000 -1.782831000 1.984706000
C 2.127025000 0.666556000 1.397922000
H 3.170237000 0.403160000 1.198971000
H 1.935013000 0.469150000 2.456826000
H 2.015451000 1.739443000 1.219585000
N 1.813812000 2.422020000 -1.215076000
H 1.561804000 3.334576000 -0.849958000
C 0.430260000 1.314477000 -2.832712000
H 0.123547000 2.316782000 -3.173078000
H -0.402645000 0.619175000 -2.990559000
N 1.632454000 0.843704000 -3.532463000
C 2.884399000 0.963135000 -2.732954000
C 1.922947000 1.467570000 -4.816953000
H 1.943646000 2.570849000 -4.740978000
H 1.162862000 1.196166000 -5.556049000
C 2.835108000 -0.082584000 -1.601061000
H 3.632109000 0.122545000 -0.878060000
H 3.012279000 -1.076314000 -2.022749000
C 2.881764000 2.342379000 -2.053590000
O 3.689401000 3.244992000 -2.232868000
C 3.311985000 0.918114000 -5.143409000
H 3.853410000 1.548157000 -5.852192000
H 3.213932000 -0.078835000 -5.580974000
C 4.010055000 0.831344000 -3.765167000
H 4.723885000 1.645102000 -3.622271000
H 4.542294000 -0.115169000 -3.642340000
end
- B3LYP/aug-cc-PVDZ used in ChemPhysChem, 2011, 12, 3224
basis
* library aug-cc-pVDZ
end
cosmo
dielec 32.63
rsolv 1.30
end
- TDDFT B3LYP
DFT
XC B3LYP
direct
convergence energy 1e-8
iterations 100
grid fine
END
TDDFT
RPA
NROOTS 20
SINGLET
NOTRIPLET
CDSPECTRUM
END
task tddft energy
- TDDFT 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
direct
convergence energy 1e-8
iterations 100
grid fine
END
TDDFT
RPA
NROOTS 20
SINGLET
NOTRIPLET
CDSPECTRUM
END
task tddft energy
- TDDFT asymptotically corrected B3LYP
DFT
XC B3LYP
CS00
direct
convergence energy 1e-8
iterations 100
grid fine
END
TDDFT
RPA
NROOTS 20
SINGLET
NOTRIPLET
CDSPECTRUM
END
TASK TDDFT ENERGY
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