Hi all,
I have already located the following diradical in gaussian 09 using guess=mix but unable to locate in NWChem. Here is the xyz of the diradical:
C 4.409182000 -2.633410000 -0.012852000
C 3.164716000 -1.961318000 -0.024350000
C 3.118081000 -0.524137000 -0.059668000
C 4.308410000 0.211470000 -0.108513000
C 5.545364000 -0.470034000 -0.108310000
C 5.592332000 -1.879629000 -0.053600000
H 4.445385000 -3.726683000 0.026689000
H 4.296087000 1.302088000 -0.164483000
H 6.475675000 0.103325000 -0.158062000
H 6.560911000 -2.388888000 -0.049508000
C 1.674986000 -0.107228000 -0.041809000
C 1.159532000 1.110143000 0.157868000
C 1.820908000 -2.465501000 -0.027144000
H 1.551512000 -3.523996000 -0.032545000
C 0.880302000 -1.409479000 -0.083989000
C -0.509352000 -1.637524000 -0.089996000
C -1.626278000 -0.762793000 -0.387157000
C -2.918747000 -1.145678000 0.074185000
C -1.512359000 0.424146000 -1.169652000
C -4.080369000 -0.378887000 -0.191245000
H -2.990039000 -2.059085000 0.666105000
C -2.655427000 1.189874000 -1.432636000
H -0.553311000 0.694272000 -1.609689000
C -3.919764000 0.821253000 -0.948253000
C 2.311689000 2.754881000 1.653250000
H 2.446310000 3.832595000 1.852802000
H 1.861875000 2.293138000 2.547017000
H 3.304069000 2.305186000 1.502382000
C 2.005870000 3.246276000 -0.851444000
H 1.344365000 3.135834000 -1.726341000
H 2.146559000 4.324996000 -0.662215000
H 2.984024000 2.811441000 -1.109864000
C 0.011537000 3.253949000 0.722457000
H -0.691394000 3.141991000 -0.116853000
H -0.457639000 2.806869000 1.613689000
H 0.167181000 4.330391000 0.913235000
H -2.570163000 2.094224000 -2.044068000
C -6.470092000 0.150273000 0.187363000
H -7.374630000 -0.347086000 0.565177000
H -6.305145000 1.072284000 0.783516000
C 1.380831000 2.563577000 0.408742000
C -5.445135000 -1.900754000 1.205159000
H -5.014506000 -2.821822000 0.775676000
H -4.928691000 -1.699384000 2.167350000
H -6.505730000 -2.098060000 1.416525000
N -5.346740000 -0.788554000 0.256547000
H -4.778367000 1.453390000 -1.175610000
H -6.669016000 0.451378000 -0.855812000
H -0.795459000 -2.665344000 0.168630000
I tried to play around with the following things in NWChem but never ended up with the diradical as gaussian gave.
basis
H library 6-31G*
N library 6-31G*
C library 6-31G*
end
dft
xc becke88 lyp
maxiter 1000
convergence energy 1e-8 gradient 1.0e-6
grid fine
semidirect filesize 0
odft
mult 1
vectors input atomic output symm.mos
end
task dft
set mixang 120
dft
xc becke88 lyp
maxiter 1000
convergence energy 1e-8 gradient 1.0e-6
grid fine
semidirect filesize 0
vectors input symm.mos swap 85 86 output brksymm.mos
adapt off
sym off
max_ovl
convergence nolevelshifting
end
driver
maxiter 1000
trust 0.1
end
task dft optimize
Any help will be appreciated!
Thank you.
Anup
|