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Download Turbomole USER`S MANUAL
Transcript
19.3. NO2 INPUT FOR AN UNRESTRICTED DFT CALCULATION $thime 5 $scfdamp start=1.500 step= .050 min= .100 $scfdump $scfintunit unit=30 size=2 file=/work/user/twoint $scfdiis start=0.5 $scforbitalshift closedshell=.3 $drvopt cartesian on basis off global off hessian on dipole on nuclear polarizability $interconversion off qconv=1.d-10 maxiter=25 $optimize internal on cartesian off global off basis off logarithm $coordinateupdate dqmax=0.3 interpolate on statistics 5 $forceupdate ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.1 threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 $forceinit on diag=default $energy file=energy $grad file=grad $forceapprox file=force $lock off $dft functional b-p gridsize m3 $last step define $end 371
