TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: Nikitina on October 29, 2009, 08:28:18 PM
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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
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Hi,
It looks like something is wrong with your input for specifying the exc. states.
How does your control file look?
Best,
Evgeniy
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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
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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
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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
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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