21.3 NO2 input for an unrestricted DFT calculation
Main File control
$title
NO2 c2v UKS SVP
$operating system unix
$symmetry c2v
$coord file=coord
$intdef file=coord
$atoms
n 1 \
basis =n def-SVP
o 2-3 \
basis =o def-SVP
$pople AO
$basis file=basis
$rundimensions
dim(fock,dens)=1098
natoms=3
nshell=18
nbf(CAO)=45
nbf(AO)=42
dim(trafo[SAO<-->AO/CAO])=85
rhfshells=2
$uhfmo_alpha none file=alpha
$uhfmo_beta none file=beta
# none : hamilton core guess will be made
# files alpha and beta will be generated by the program
$uhf
$alpha shells
a1 1-6 ( 1 )
a2 1 ( 1 )
b1 1-4 ( 1 )
b2 1 ( 1 )
$beta shells
a1 1-5 ( 1 )
a2 1 ( 1 )
b1 1-4 ( 1 )
b2 1 ( 1 )
$scfiterlimit 30
$scfconv 7
$thize .10000000E-04
$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
File coord
$coord
.00000000000000 .00000000000000 -1.00494155217173 n
1.85766051386774 .00000000000000 .50247077608587 o
-1.85766051386774 .00000000000000 .50247077608587 o
$intdef
# definitions of internal coordinates
1 k 1.0000000000000 stre 2 1 val= 2.39232
2 d 1.0000000000000 stre 3 1 val= 2.39232
3 k 1.0000000000000 bend 2 3 1 val= 101.88429
$end
File basis
$basis
*
n def-SVP
# n (7s4p1d) / [3s2p1d] {511/31/1}
*
5 s
1712.8415853 -.53934125305E-02
257.64812677 -.40221581118E-01
58.458245853 -.17931144990
16.198367905 -.46376317823
5.0052600809 -.44171422662
1 s
.58731856571 1.0000000000
1 s
.18764592253 1.0000000000
3 p
13.571470233 -.40072398852E-01
2.9257372874 -.21807045028
.79927750754 -.51294466049
1 p
.21954348034 1.0000000000
1 d
1.0000000000 1.0000000000
*
o def-SVP
# o (7s4p1d) / [3s2p1d] {511/31/1}
*
5 s
2266.1767785 -.53431809926E-02
340.87010191 -.39890039230E-01
77.363135167 -.17853911985
21.479644940 -.46427684959
6.6589433124 -.44309745172
1 s
.80975975668 1.0000000000
1 s
.25530772234 1.0000000000
3 p
17.721504317 .43394573193E-01
3.8635505440 .23094120765
1.0480920883 .51375311064
1 p
.27641544411 1.0000000000
1 d
1.2000000000 1.0000000000
*
$end