26.5 Basisset optimization for Nitrogen

Main File control

$title
 Basisset-optimization for nitrogen SV(P)
$symmetry oh
#--- uncomment following line to clean the basis-file after optimization ----
#$dump basis set
$coord    file=coord
$user-defined bonds    file=coord
$pople   AO
$basis    file=basis
$scfmo none    file=mos
$roothaan         1
      a = 1      b = 2
$scfiterlimit       60
$scfconv       10
$scfdiis   start=0.5
$scforbitalshift  closedshell=.4
$drvopt
   cartesian  off
#---- optimize basis! -> basis on ----
   basis      on
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$optimize
   internal   off
   cartesian  off
   global     off
#---- optimize basis! -> basis on logarithm ----
   basis      on logarithm
$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
$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
$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