cc2 excited energies

[Nikitina]

Hello,

I used Turbomole 5.10 with TmoleX under Windows and tried to calculate CC2 excitation energies for several (say, 3) singlet excitation states. I did in TmoleX
Ricc2
Gradient
Excited states
Gradient for excited state number: 3
And have got the following in stdout:

<rdlist> : index =     3 lies not within (    1,    1)
 ========================
  internal module stack:
 ------------------------
    ricc2
    cc_exci
    cc_expp
 ========================
 cc_parse_states> error reading state list
 ricc2 ended abnormally

Then I calculated CC2 excitation energy for one singlet excitation state (everything was OK) and edited control file as
$excitations
irrep=a nexc=3
I tried to open this control file before calculations and calculate with nexc=3, but after running I got once again nexc=1 in control file.

Could you please explain me what I do wrong?

And my question: is it possible (if yes, that – how) to calculate in CC2
excitation energies and oscillator strengths for several singlet excitation states.

Best regards,

Ekaterina

[evgeniy]

Hi,

It looks like something is wrong with your input for specifying the exc. states.
How does your control file look?

Best,
Evgeniy

[Nikitina]

Thanks,
I am sending my control file.
I suspect the matter is in TmoleX activity under Windows.
Thanks again
Ekaterina

MY CONTROL FILE

$atoms
h 1-1,3 \
   cbas = h def-SV(P)                     \
   basis = h def-SV(P)
o 2 \
   cbas = o def-SV(P)                     \
   basis = o def-SV(P)
$symmetry    c1
$ricore    50
$cbas    file=auxbasis
$coord    file=coord
$basis    file=basis
$scfmo   file=mos
$operating system unix
$redundant    file=coord
$denconv    1d-7
$scfdamp     start=0.700 step=0.050 min=0.100
$scfiterlimit    150
$excitations
irrep=a nexc=3
exprop states=all operators=diplen,qudlen
xgrad states=(a 3)
$maxcor    200
$ricc2
cc2 geoopt model=cc2
$scfconv    6
$optimize
 internal on
 redundant on
 cartesian off
 global off
$subtitle
SP,CC2/RI,charge 0,c1,def-SV(P),EX-STATE
$rundimensions
   dim(fock,dens)=211
   natoms=3
   nshell=10
   nbf(CAO)=19
   nbf(AO)=18
   dim(trafo[SAO<-->AO/CAO])=21
   rhfshells=1
   nt1amt=65
$closed shells
 a       1-5                                    ( 2 )
$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
$forceinit on
   diag=default
$forceapprox    file=forceapprox
$energy    file=energy
$grad    file=gradient
$lock off
$actual step      ricc2
$orbital_max_rnorm 0.52924738833749E-05
$last SCF energy change = -75.900093
$dipole from dscf
  x    -0.02041485200451    y    -0.90141373670446    z     0.00014084414656    a.u.
   | dipole | =    2.2917700413  debye
$excitation_energies_CCS_____1^a___ file=exstates
$excitation_energies_CC2_____1^a___ file=exstates
$t2_norm_of_re0_CC2_____1^a___ file=exstates
$t2_norm_of_le0_CC2_____1^a___ file=exstates
$<le0|re0>-overlap_CC2_____1^a___ file=exstates
$<le01|re01>-overlap_CC2_____1^a___ file=exstates
$<le02|re02>-overlap_CC2_____1^a___ file=exstates
$end

[evgeniy]

Hi,

Windows of course might be a culprit of the failure.
On the other hand I noticed that your $maxcor is very
small. This is the amount of memory (in MB) used in ricc2
calculations. Try to increase it to say 500 or 1000. But it should
not be larger than ~80% of the available physical memory.

Another issue is that ricc2 calculations require a certain (sometimes large)
size of the stack. The best choice is to put it to unlimited. In Linux it is controled
by the "ulimit" command. How it is under Windows I don't know.

Best,
Evgeniy

[christof.haettig]

Hi,

the error message printed by the ricc2 program says that the state number given with the xgrad option is outside the range of requested states,
i.e. the calculation was done with nexc=1.
If you can reproduce how you got the error, you should send an error report to your Turbomole reseller.

Christof

[olehtone]

Hi,

Your control file looks like you would like to do an excited state geometry optimization (geoopt model=cc2, xgrad) but if I understood your problem description correctly you are just after the excitation energies. In that case just putting following to the control file

$ricc2
  cc2
$excitations
  irrep=a nexc=3

should give what you want.

Olli