Dear TM developers,
I tried to calculate the nuclear independent chemical shielding at the center of a benzene ring using the B3LYP functional.
To do so, I defined a dummy atom "q" at the benzene center (without basis functions) and run sucessively ridft and mpshift.
In the mpshift calculation, however, the CPHF equations do not (and will obviously never) converge for the dummy center.
From the output:
convergence for all atoms not yet reached, max( 13) = Infinity
Is it nevertheless possible to calculate NICS with a hybrid functional using TM, and how should one proceed?
Best wishes,
Christian
PS:
This is the control file:
$title
$operating system unix
$symmetry d6h
$redundant file=coord
$user-defined bonds file=coord
$coord file=coord
$intdef file=coord
$optimize
internal on
redundant on
cartesian off
global off
basis off
$atoms
c 1-6 \
basis =c def2-TZVP \
jbas =c def2-TZVP
h 7-12 \
basis =h def2-TZVP \
jbas =h def2-TZVP
q 13 \
basis =none \
jbas =none
$basis file=basis
$rundimensions
dim(fock,dens)=32400
natoms=13
nshell=90
nbf(CAO)=252
dim(trafo[SAO<-->AO/CAO])=2264
rhfshells=1
nbf(AO)=222
$scfmo file=mos
$scfiterlimit 30
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
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
$forceapprox file=forceapprox
$dft
functional b3-lyp
gridsize m3
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$ricore 500
$rij
$denconv 0.10000000E-06
$last SCF energy change = 0.22861229E-07
$charge from ridft
0.000 (not to be modified here)
$dipole from ridft
x -0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u.
| dipole | = 0.0000000000 debye
$optinfo file=optinfo
$hessapprox file=hessapprox
$jbas file=auxbasis
$closed shells
a1g 1-3 ( 2 )
e1g 1 ( 2 )
e2g 1-3 ( 2 )
a2u 1 ( 2 )
b1u 1 ( 2 )
b2u 1-2 ( 2 )
e1u 1-3 ( 2 )
$fldopt
1st derivative off
2nd derivative off
edelt = 0.5000E-02
fields off
geofield off
$last step mpshift
$orbital_max_rnorm 0.17865070958222E-03
$subenergy Etot E1 Ej Ex Ec En Disp
-232.1884165385 -715.2170183005 307.1375979636 -26.40182675098 -1.635918021522 203.9338340600 -.5085489075856E-02
$end
and this is the coord file:
$coord
2.27720206816229 -1.31474322705267 0.00000000000000 c
2.27720206816229 1.31474322705267 0.00000000000000 c
-0.00000000000000 2.62948645410535 0.00000000000000 c
-2.27720206816229 1.31474322705267 0.00000000000000 c
-2.27720206816229 -1.31474322705267 0.00000000000000 c
-0.00000000000000 -2.62948645410535 0.00000000000000 c
4.04988738280596 -2.33820357065069 0.00000000000000 h
4.04988738280596 2.33820357065069 0.00000000000000 h
-0.00000000000000 4.67640714130138 0.00000000000000 h
-4.04988738280596 2.33820357065069 0.00000000000000 h
-4.04988738280596 -2.33820357065069 0.00000000000000 h
-0.00000000000000 -4.67640714130138 0.00000000000000 h
0.00000000000000 0.00000000000000 0.00000000000000 q
$end