21.5 Basisset optimization for Nitrogen
Main File control
$title
Basisset-optimization for nitrogen SV(P)
$operating system unix
$symmetry oh
#--- uncomment following line to clean the basis-file after optimization ----
#$dump basis set
$coord file=coord
$user-defined bonds file=coord
$pople AO
$basis file=basis
$rundimensions
dim(fock,dens)=141
natoms=1
nshell=6
nbf(CAO)=15
nbf(AO)=14
dim(trafo[SAO<-->AO/CAO])=17
rhfshells=2
$scfmo none file=mos
$roothaan 1
a = 1 b = 2
$scfiterlimit 60
$scfconv 10
$thize 0.10000000E-04
$thime 5
$scfdamp start=1.500 step=0.050 min=0.100
$scfdump
$scfintunit
unit=30 size=90 file=twoint
$scfdiis start=0.5
$scforbitalshift closedshell=.4
$drvopt
cartesian off
#---- optimize basis! -> basis on ----
basis on
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal off
cartesian off
global off
#---- optimize basis! -> basis on logarithm ----
basis on logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.6
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
#---- optimize basis! -> $egrad file=egradient ----
$egrad file=egradient
$forceapprox file=forceapprox
$lock off
$atoms
n 1 \
basis =n def-SV(P)
$closed shells
a1g 1-2 ( 2 )
$open shells type=1
t1u 1 ( 1 )
$end
File coord
$coord
0.00000000000000 0.00000000000000 0.00000000000000 n
$user-defined bonds
$end
File basis
*
n def-SV(P)
# n (7s4p1d) / [3s2p1d] {511/31/1}
# use expopt to optimize exponents and contopt to optimize contractions
*
5 s expopt contopt
1712.8415853 0.53934125305E-02
257.64812677 0.40221581118E-01
58.458245853 0.17931144990
16.198367905 0.46376317823
5.0052600809 0.44171422662
1 s expopt
0.58731856571 1.0000000000
1 s expopt
0.18764592253 1.0000000000
3 p expopt contopt
13.571470233 0.40072398852E-01
2.9257372874 0.21807045028
0.79927750754 0.51294466049
1 p expopt
0.21954348034 1.0000000000
# 1 d
# 1.0000000000 1.0000000000
*
File mos
$scfmo scfconv=10 format(4d20.14)
# SCF energy is -54.3329250250 a.u. (virial theorem = 2.000000001)
#
1 a1g eigenvalue=-.15623888057347D+02 nsaos=3
-.99166890864040D+00-.28420294406651D-010.91519592317893D-02
2 a1g eigenvalue=-.92524548524703D+00 nsaos=3
0.30506869715453D+00-.65051761026701D+00-.44610487551870D+00
3 a1g eigenvalue=0.74881229854801D+00 nsaos=3
0.30759302935434D+00-.16295969601691D+010.16126161147521D+01
1 t1u eigenvalue=-.56865046629517D+00 nsaos=2
0.67926397018841D+000.46005039868410D+00
2 t1u eigenvalue=0.96169069264790D+00 nsaos=2
-.95675659621171D+000.10794148212163D+01
$end