Dear all,
My structure of TDDFT calculation is a linear chain of Na 40. The structure was optimized by VASP. Therefore, VASP structure output file CONTCAR was converted to coor and the structure relaxation was not performed by Turbomole. The dscf calculation is converged, since there is a energy file in my calculation directory. The escf calculation for a2u 200 and a2u 300 are calculated separately. The difference of control file between them is only the excited state number of a2u. However, they have different excited state energy after the 41th singlet excitation.
For a2u 200 calculation
40 singlet a2u excitation
Excitation energy / eV: 0.9921363352821709
41 singlet a2u excitation
Excitation energy / eV: 1.003326534071252
For a2u 300 calculation
40 singlet a2u excitation
Excitation energy / eV: 0.9921363510817086
41 singlet a2u excitation
Excitation energy / eV: 4.922113748874488
Both of above dscf calculation are calculated separately.
The control file for a2u 200 calculation is as follows,
$title
$operating system unix
$symmetry d6h
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
na 1-40 \
basis =na def2-TZVPP
$basis file=basis
$rundimensions
dim(fock,dens)=982980
natoms=40
nshell=480
nbf(CAO)=1400
nbf(AO)=1280
dim(trafo[SAO<-->AO/CAO])=3280
rhfshells=1
$scfmo file=mos
$closed shells
a1g 1-70 ( 2 )
e1g 1-20 ( 2 )
a2u 1-70 ( 2 )
e1u 1-20 ( 2 )
$scfiterlimit 100
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal on
redundant 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=0.3
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
$lock off
$dft
functional pbe
gridsize m5
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$scfinstab rpas
$soes
a2u 200
$rpacor 14000
$denconv 1d-7
$last step escf
$statistics off
$2e-ints_shell_statistics file=metastase
$orbital_max_rnorm 0.39111228241719E-04
$last SCF energy change = -6487.1377
$dipole from dscf
x 0.00000000000000 y 0.00000000000000 z -0.00000000001175 a.u.
| dipole | = 0.0000000000 debye
$end
The control file for a2u 300 calculation is as follows,
$title
$operating system unix
$symmetry d6h
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
na 1-40 \
basis =na def2-TZVPP
$basis file=basis
$rundimensions
dim(fock,dens)=982980
natoms=40
nshell=480
nbf(CAO)=1400
nbf(AO)=1280
dim(trafo[SAO<-->AO/CAO])=3280
rhfshells=1
$scfmo file=mos
$closed shells
a1g 1-70 ( 2 )
e1g 1-20 ( 2 )
a2u 1-70 ( 2 )
e1u 1-20 ( 2 )
$scfiterlimit 100
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal on
redundant 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=0.3
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
$lock off
$dft
functional pbe
gridsize m5
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$scfinstab rpas
$soes
a2u 300
$rpacor 14000
$denconv 1d-7
$last step escf
$statistics off
$2e-ints_shell_statistics file=metastase
$orbital_max_rnorm 0.39111171692423E-04
$last SCF energy change = -6487.1377
$dipole from dscf
x 0.00000000000000 y 0.00000000000000 z -0.00000000001998 a.u.
| dipole | = 0.0000000001 debye
$end
I do not know why the calculation results are not consistent.
Thanks,
