Hello,
at first, the version that I use is TURBOMOLE V7.0.1( 19978 ).
Now my problem: I am trying to do a single point CC2 excitation analysis to compare it to my DFT results, but the calculation always stops before any excitation is calculated.
I am starting the calculation on our cluster through a script using ricc2 > ricc2.out.
My control file:
$title
M0002
$operating system unix
$symmetry c1
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
ru 1 \
basis =ru def2-SV(P) \
ecp =ru def2-ecp \
cbas =ru def2-SV(P) \
jkbas =ru def2-SV(P)
n 2-3,26,32,43,51,62-63,72 \
basis =n def2-SV(P) \
cbas =n def2-SV(P) \
jkbas =n def2-SV(P)
c 4-6,8,10,13-14,16,18,20,22,24,27-31,33,35-36,39,41,44-46,48-49,52,54-55,59, \
61,64-69,73-78,80,85-86 \
basis =c def2-SV(P) \
cbas =c def2-SV(P) \
jkbas =c def2-SV(P)
h 7,9,11-12,15,17,19,21,23,25,34,37-38,40,42,47,50,53,56-58,60,70-71,79,81-82 \
87-92 \
basis =h def2-SV(P) \
cbas =h def2-SV(P) \
jkbas =h def2-SV(P)
o 83-84 \
basis =o def2-SV(P) \
cbas =o def2-SV(P) \
jkbas =o def2-SV(P)
$basis file=basis
$ecp file=basis
$rundimensions
dim(fock,dens)=464460
natoms=92
nshell=424
nbf(CAO)=962
nbf(AO)=902
dim(trafo[SAO<-->AO/CAO])=1082
rhfshells=1
nt1amt=101210
$scfmo file=mos
$scfiterlimit 1024
$scfconv 8
$denconv 1d-8
$thize 0.10000000E-04
$thime 5
$scfdamp start=1.000 step=0.050 min=0.100
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 49152
$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
$orbital_max_rnorm 0.27699012812758E-06
$last SCF energy change = -2530.7698
$charge from dscf
2.000 (not to be modified here)
$dipole from dscf
x 13.57501811728358 y 2.13764202353045 z 0.60266025986182 a.u.
| dipole | = 34.9632623794 debye
$closed shells
a 1-204 ( 2 )
$freeze
implicit core= 59 virt= 0
$ricc2
cc2
restart
$excitations
irrep=a multiplicity=1 nexc= 30
spectrum states=all operators=diplen,dipvel
xgrad states=(a 30)
exprop relaxed states=all
$spectrum ev
$cbas file=auxbasis
$jkbas file=auxbasis
$actual step ricc2
$end
The
xgrad states=(a 30) and
exprop relaxed states=all commands have not been in my first version. Those are solutions from this forum to - at least in my untrained eyes - similar problems.
And a little bit of my output - no error messages here:
**************************************************************************
* *
* OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES *
* *
**************************************************************************
restart CC2 from CC2 amplitudes found on the R0 file.
remaining residual norm is 0.37E-07
Iter. CC2 energy Norm(Omega) Norm(t1) Norm(t2) cpu wall
...........................................................................
1 -2538.8103196929 0.0000000198 0.49187 1.04274 13.49 16.45
...........................................................................
last energy change : 0.41E-11
convergence threshold : 0.10E-07
norm of the vector function: 0.20E-07
convergence threshold : 0.10E-06
time in total cpu: 13 min 33 s wall: 16 min 31 s ratio: 0.8
**********************************************************************
* *
* RHF energy : -2530.7698080890 *
* correlation energy : -8.0405116039 *
* *
* Final CC2 energy : -2538.8103196929 *
* *
* D1 diagnostic : 0.2520 *
* *
**********************************************************************
**************************************************************
* *
* OPTIMIZATION OF THE EXCITED STATE CLUSTER AMPLITUDES *
* *
**************************************************************
preoptimize excitation energies/vectors using CCS:
==================================================
======== LINEAR CC RESPONSE SOLVER ========
threshold for convergence: 0.10E-02
maximum number of simultaneous jacoby matrix transformations: 30
summary of start vectors generation:
-------------------------------------------
type of solution vectors : RE0
symmetry : a
number of vectors requested : 30
number of vectors generated : 30
-- guessed as rhs/(e_a-e_i) : 30
-------------------------------------------
Iter #Vectors time (min) max. residual
--------------------------------------------
The queue system reports the following error message in my *.e* file:
MPI Application rank 19 killed before MPI_Finalize() with signal 9
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
ricc2_mpi 00000000019D6DB1 Unknown Unknown Unknown
ricc2_mpi 00000000019D5507 Unknown Unknown Unknown
ricc2_mpi 000000000197AC84 Unknown Unknown Unknown
ricc2_mpi 000000000197AA96 Unknown Unknown Unknown
ricc2_mpi 00000000019228AF Unknown Unknown Unknown
ricc2_mpi 000000000192910B Unknown Unknown Unknown
libpthread.so.0 00002B00D672F4A0 Unknown Unknown Unknown
libpthread.so.0 00002B00D672E4D0 Unknown Unknown Unknown
ricc2_mpi 0000000001927A30 Unknown Unknown Unknown
ricc2_mpi 000000000193F8C5 Unknown Unknown Unknown
ricc2_mpi 000000000193E5C1 Unknown Unknown Unknown
ricc2_mpi 00000000004D5181 cc3idxread_ 1243 cc3idxio.f
ricc2_mpi 00000000004D1256 cc3idx_get_genera 938 cc3idxio.f
ricc2_mpi 00000000004CF597 cc3idx_get_nopoin 1031 cc3idxio.f
ricc2_mpi 00000000008060F8 cc_jgterm_ 510 cc_jgterm.f
ricc2_mpi 0000000000861ED3 cc_rhtr_ 1575 cc_rhtr.f
ricc2_mpi 0000000000724B12 cc_linsol_ 922 cc_linsol.f
ricc2_mpi 000000000070FE4F cc_exci_ 694 cc_exci.f
ricc2_mpi 0000000000423C3D MAIN__ 2687 ricc2.f
ricc2_mpi 00000000004080BE Unknown Unknown Unknown
libc.so.6 00002B00D695ECDD Unknown Unknown Unknown
ricc2_mpi 0000000000407FC9 Unknown Unknown Unknown
[...] this is repeted (without counting) probably 24 times.
As I am a very beginner in using Turbomole, whatever I tried did not help. Actually I don't even know, if anything that I chose to be written into the control file makes sense.
I hope that you can help me finding my error and guide me a little bit through the use of this module. Am I right, that Cosmo is currently not available with CC2?
Thank you very much
Philipp