Author Topic: Crash on the calculation of excited state with ADC(2)/COSMO  (Read 600 times)

bin

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Crash on the calculation of excited state with ADC(2)/COSMO
« on: January 11, 2018, 06:55:10 pm »
Hello,

I'm using TM6.6(don't have a higher version) to calculate the excited state energy and oscillator strength with ADC(2)/COSMO/def2-TZVP. But I have one problem.
It always crashes when the ricc2_omp to calculate the part of  "CALCULATION OF COUPLED CLUSTER RESPONSE PROPERTIES", and there is no error information on the ricc2.out file. And if I restart the ricc2 calculation or do a new calculation from dscf, it will crash at the same point.
And sometimes on the error file of system, I can find this information:"bin/em64t-unknown-linux-gnu_smp/ricc2: line 39: 30867 Segmentation fault      (core dumped) $TURBODIR/bin/`sysname`/ricc2_omp ", but this error doesn't  always appear when crashes. Most time there is no any error information in the system error file.

I think there is no mistake in my input file, because I changed the basis set to def-SV(P), and ricc2 ended normally. And, in the gas phase, there is no problem.

This is the last part of ricc2.out:

 ======== LINEAR CC RESPONSE SOLVER ========

    threshold for convergence: 0.32E-01
    maximum number of simultaneous jacoby matrix transformations:  1
                                               
     summary of start vectors generation:
     -------------------------------------------
     type of solution vectors      : l0o
     symmetry                      : a 
     number of vectors requested   :     1
     number of vectors generated   :     1
     -------------------------------------------
                                               

    Iter  #Vectors  time (min)    max. residual
    --------------------------------------------
 COSMO cphf update


this is my contronl file:
$cosmo
  epsilon=    4.711
  rsolv= 1.30
  refind=   1.4459
  cosmorel state=(x)
$cosmo_atoms
# radii in Angstrom units
n  1,11,23,35                                                                  \
   radius=  1.8300
c  2-5,7-10,12-19,22,24-30,33-34,36-42                                         \
   radius=  2.0000
o  6,20-21,31-32,43                                                            \
   radius=  1.7200
h  44-79                                                                       \
   radius=  1.3000
# nofast
$cosmo_out file=out.ccf
$cosmo_correlated
$title
br-adc2-solvent
$operating system unix
$symmetry c1
$redundant    file=coord
$coord    file=coord
$user-defined bonds    file=coord
$atoms
n  1,11,23,35                                                                  \
   basis =n def2-TZVP                                                          \
   cbas  =n def2-TZVP
c  2-5,7-10,12-19,22,24-30,33-34,36-42                                         \
   basis =c def2-TZVP                                                          \
   cbas  =c def2-TZVP
o  6,20-21,31-32,43                                                            \
   basis =o def2-TZVP                                                          \
   cbas  =o def2-TZVP
h  44-79                                                                       \
   basis =h def2-TZVP                                                          \
   cbas  =h def2-TZVP
$basis    file=basis
$rundimensions
   dim(fock,dens)=1560450
   natoms=79
   nshell=617
   nbf(CAO)=1764
   nbf(AO)=1549
   dim(trafo[SAO<-->AO/CAO])=2194
   rhfshells=1
$scfmo   file=mos
$scfiterlimit       50
$scfconv        7
$thize     0.10000000E-04
$thime        5
$scfdamp   start=0.300  step=0.050  min=0.100
$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
$maxcor    10000
$denconv     0.10000000E-06
$cbas    file=auxbasis
$ricc2
  adc(2)
$excitations
  irrep=a  multiplicity=  1  nexc=  4  npre=  4  nstart=  4
  exprop relaxed states=all
  spectrum  states=all  operators=diplen,qudlen
$response
  fop relaxed
$closed shells
 a       1-155                                  ( 2 )
$last step     define
$end

I don't know how to solve this problem, can anyone help me with this.
Thank you in advance.