Author Topic: problems in execution of Ricc2  (Read 12469 times)

Jandir

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problems in execution of Ricc2
« on: November 14, 2013, 01:45:05 pm »
I have had problems of execution of Ricc2(for benzene molecule) and I can not understand exactly why. Anybody may help me ? There is this message: "dscf step seems to have been in serious trouble"

File Control

$coord    file=coord
$user-defined bonds    file=coord
$atoms
c  1,3,5,7,9,11                                                                \
   basis =c def2-TZVPP                                                         \
   cbas  =c def2-TZVPP
h  2,4,6,8,10,12                                                               \
   basis =h def2-TZVPP                                                         \
   cbas  =h def2-TZVPP
$basis    file=basis
$rundimensions
   dim(fock,dens)=47601
   natoms=12
   nshell=102
   nbf(CAO)=306
   nbf(AO)=270
   dim(trafo[SAO<-->AO/CAO])=2772
   rhfshells=1
$scfmo   file=mos
$scfiterlimit       30
$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
$forceapprox    file=forceapprox
$lock off
$maxcor      500
$denconv     0.10000000E-06
$ricc2
  adc(2)
$cbas    file=auxbasis
$excitations
  irrep=a1g  multiplicity=  1  nexc=  5  npre=  5  nstart=  5
$last SCF energy change = 0.11059171E-08
$charge from dscf
          0.000 (not to be modified here)
$vibrational reduced masses
   4.3421827781   5.0944410711   4.5934888733   4.6746622177   5.1580886634
   4.3695315260   3.0117010695   3.0117010695   6.3665906446   6.3665906446
   3.6121719972   1.0849178440   1.2468983828   1.2468983828   6.0355749907
   4.8037489235   6.4976915017   1.9619799864   1.9619799864   1.3453323932
   1.3453323932   1.2523367853   1.2245136834   1.2245136834   1.1531654580
   1.2468983828   1.7392042130   1.7392042130   3.8562402299   3.8562402299
   1.0852482219   1.0897313461   1.0897313461   1.0959949425   1.0959949425
   1.0993061555
$nvibro       36
$closed shells
 a1g     1-3                                    ( 2 )
 e1g     1                                      ( 2 )
 e2g     1-3                                    ( 2 )
 a2u     1                                      ( 2 )
 b1u     1                                      ( 2 )
 b2u     1-2                                    ( 2 )
 e1u     1-3                                    ( 2 )
$energy    file=energy
$grad    file=gradient
$last step      dscf
$dipole from dscf
  x     0.00000000000004    y    -0.00000000000002    z     0.00000000000000    a.u.
   | dipole | =    0.0000000000  debye
$dipgrad    file=dipgrad
$hessian (projected)    file=hessian
$vibrational normal modes       file=vib_normal_modes
$vibrational spectrum       file=vibspectrum
$orbital_max_rnorm 0.89944097395346E-05
$end


antti_karttunen

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Re: problems in execution of Ricc2
« Reply #1 on: November 15, 2013, 12:41:47 pm »
Hi,

It would be helpful if you could post the output file from the dscf step preceding the execution of ricc2. It could be that dscf has crashed due to some reason.

Best,
Antti

Jandir

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Re: problems in execution of Ricc2
« Reply #2 on: November 18, 2013, 05:18:32 pm »
Hi Anti.

Here is my dscf.out

 operating system is UNIX !
 hostname is         r28n01

   OpenMP run-time library returned nthreads = 12

 data group $actual step is not empty
 due to the abend of dscf


 dscf (r28n01) : TURBOMOLE V6.4 3 Apr 2012 at 09:58:30
 Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe

    2013-11-13 23:51:13.238
                             d s c f - program

                   idea & directorship : reinhart ahlrichs
                   program development : marco haeser
                                         michael baer
                           dft version : oliver treutler


                          quantum chemistry group
                          universitaet  karlsruhe
                                  germany


   *************************************************************************
   ADC(2)
   *************************************************************************
              +--------------------------------------------------+
              | Atomic coordinate, charge and isotop information |
              +--------------------------------------------------+


              atomic coordinates              atom shells charge pseudo isotop
     2.29562259   -1.32537832    0.00000000    c     11    6.000    0     0
     4.07548618   -2.35298305    0.00000000    h      6    1.000    0     0
     2.29562259    1.32537832    0.00000000    c     11    6.000    0     0
     4.07548618    2.35298305    0.00000000    h      6    1.000    0     0
     0.00000000    2.65075664    0.00000000    c     11    6.000    0     0
     0.00000000    4.70596609    0.00000000    h      6    1.000    0     0
    -2.29562259    1.32537832    0.00000000    c     11    6.000    0     0
    -4.07548618    2.35298305    0.00000000    h      6    1.000    0     0
    -2.29562259   -1.32537832    0.00000000    c     11    6.000    0     0
    -4.07548618   -2.35298305    0.00000000    h      6    1.000    0     0
     0.00000000   -2.65075664    0.00000000    c     11    6.000    0     0
     0.00000000   -4.70596609    0.00000000    h      6    1.000    0     0


     center of nuclear mass  :    0.00000000    0.00000000    0.00000000

     center of nuclear charge:    0.00000000    0.00000000    0.00000000


              +--------------------------------------------------+
              |               basis set information              |
              +--------------------------------------------------+


              we will work with the  1s 3p 5d  7f  9g ... basis set
              ...i.e. with spherical basis functions...


   type   atoms  prim   cont   basis
   ---------------------------------------------------------------------------
    c        6     46     31   def2-TZVPP   [5s3p2d1f|11s6p2d1f]
    h        6     16     14   def2-TZVPP   [3s2p1d|5s2p1d]
   ---------------------------------------------------------------------------
   total:   12    372    270
   ---------------------------------------------------------------------------

   total number of primitive shells          :   28
   total number of contracted shells         :  102
   total number of cartesian basis functions :  306
   total number of SCF-basis functions       :  270


 integral neglect threshold       :  0.11E-10
 integral storage threshold THIZE :  0.10E-04
 integral storage threshold THIME :         5


 DENSITY CONVERGENCE CHECK SWITCHED ON !
 SCF CONVERGENCE IF RMS(delta[D]) <     0.1000000000E-06

 symmetry group of the molecule :   d6h

 the group has the following generators :
   c6(z)
   c2(x)
   mirror plane sigma(xy)

   24 symmetry operations found

 there are 12 real representations :
 a1g  a2g  b1g  b2g  e1g  e2g  a1u  a2u  b1u  b2u  e1u  e2u

 maximum number of shells which are related by symmetry :  6


    mo occupation :
   irrep   mo's   occupied
    a1g     21        3
    a2g     10        0
    b1g     10        0
    b2g      4        0
    e1g     14        1
    e2g     31        3
    a1u      4        0
    a2u     10        1
    b1u     10        1
    b2u     21        2
    e1u     31        3
    e2u     14        0

 number of basis functions   :          270
 number of occupied orbitals :           21


          ------------------------
          nuclear repulsion energy  :   202.420008103
          ------------------------


          -----------------
          -S,T+V- integrals
          -----------------

 1e-integrals will be neglected if expon. factor < 0.109214E-11

   Difference densities algorithm switched on.
   The maximal number of linear combinations of
   difference densities is          20 .

 automatic virtual orbital shift switched on
      shift if e(lumo)-e(homo) < 0.10000000


 DIIS switched on: error vector is FDS-SDF
 Max. Iterations for DIIS is     :   5
 DIIS matrix (see manual)
    Scaling factor of diagonals  :  1.200
    threshold for scaling factor :  0.000

 scf convergence criterion : increment of total energy < .1000000D-06
                  and increment of one-electron energy < .1000000D-03


 <geterg> : there is no data group $energy

  MOs are in ASCII format !


 keyword $scfmo  missing in file <mos>

 FILE REFERENCED (mos) DOES NOT CONTAIN KEYWORD $scfmo
  <rdmo> : mo input is incomplete

 MODTRACE: no modules on stack

 faulty scf start orbitals
 dscf ended abnormally
                                                                                                                                                                                                                     

antti_karttunen

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Re: problems in execution of Ricc2
« Reply #3 on: November 18, 2013, 05:33:57 pm »
Hi,

Like the error message says, you're missing the starting orbitals for the SCF process. Please run define again and try to obtain proper EHT guess orbitals,

Best,
Antti

Jandir

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Re: problems in execution of Ricc2
« Reply #4 on: November 18, 2013, 05:43:37 pm »
Ok Antti.
I will run again.

Thanks,

Jandir

Jandir

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Re: problems in execution of Ricc2
« Reply #5 on: November 19, 2013, 02:39:27 pm »
Hi, I put to run again but there are some problems yet. There is the message in job.last :  " Illegal/inconsistent input for ricc2 
                                                                                                                                                ricc2 ended abnormally
                                                                                                                                                error in gradient step (1)"

 *-----------------------------------------------------------------------*
   |                     program will use 12 thread(s)                     |
   *-----------------------------------------------------------------------*


              +--------------------------------------------------+
              | Atomic coordinate, charge and isotop information |
              +--------------------------------------------------+

                    atomic coordinates            atom    charge  isotop
          2.29562259   -1.32537832    0.00000000    c      6.000     0
          4.07548618   -2.35298305    0.00000000    h      1.000     0
          2.29562259    1.32537832    0.00000000    c      6.000     0
          4.07548618    2.35298305    0.00000000    h      1.000     0
          0.00000000    2.65075664    0.00000000    c      6.000     0
          0.00000000    4.70596609    0.00000000    h      1.000     0
         -2.29562259    1.32537832    0.00000000    c      6.000     0
         -4.07548618    2.35298305    0.00000000    h      1.000     0
         -2.29562259   -1.32537832    0.00000000    c      6.000     0
         -4.07548618   -2.35298305    0.00000000    h      1.000     0
          0.00000000   -2.65075664    0.00000000    c      6.000     0
          0.00000000   -4.70596609    0.00000000    h      1.000     0

       center of nuclear mass  :    0.00000000    0.00000000    0.00000000
       center of nuclear charge:    0.00000000    0.00000000    0.00000000

              +--------------------------------------------------+
              |               basis set information              |
              +--------------------------------------------------+

              we will work with the 1s 3p 5d 7f 9g ... basis set
              ...i.e. with spherical basis functions...

   type   atoms  prim   cont   basis
   ---------------------------------------------------------------------------
    c        6     46     31   def2-TZVPP   [5s3p2d1f|11s6p2d1f]
    h        6     16     14   def2-TZVPP   [3s2p1d|5s2p1d]
   ---------------------------------------------------------------------------
   total:   12    372    270
   ---------------------------------------------------------------------------

   total number of primitive shells          :   28
   total number of contracted shells         :  102
   total number of cartesian basis functions :  306
   total number of SCF-basis functions       :  270

   =========================================================================


     restricted closed shell calculation for the wavefunction models:
               ADC(2)     - Algebraic Diagrammatic Construction to 2. Order (strict)

 global parameters for ricc2 program:

        hard restart (reuse of interm.) :  disabled
        soft restart (reuse of vectors) :  disabled
        threshold for vector function   :  0.100000E-05
        convergence threshold energy    :  0.100000E-06
        linear dependence threshold     :  0.200000E-14
        global print level              :      1
        maximum number of iterations    :    30
        maximum number DIIS vectors     :    10
        max. dim. of reduced space      :   100
        core memory limit (MB)          :   500
        disk space limit (MB)           :   none


   =========================================================================

   der. integral neglect threshold  :  0.10E-07
   integral neglect threshold       :  0.11E-10
   integral storage threshold THIZE :  0.10E-04
   integral storage threshold THIME :         5


                  +------------------------------------------+
                  |     Auxiliary basis set information      |
                  +------------------------------------------+

              we will work with the 1s 3p 5d 7f 9g ... basis set
              ...i.e. with spherical basis functions...

   type   atoms  prim   cont   basis
   ---------------------------------------------------------------------------
    c        6     81     76   def2-TZVPP   [8s6p4d3f1g|8s6p5d3f1g]
    h        6     30     30   def2-TZVPP   [4s3p2d1f|4s3p2d1f]
   ---------------------------------------------------------------------------
   total:   12    666    636
   ---------------------------------------------------------------------------

   total number of primitive shells          :   33
   total number of contracted shells         :  192
   total number of cartesian basis functions :  780
   total number of SCF-basis functions       :  636


 symmetry group of the molecule :   d6h

 the group has the following generators :
   c6(z)
   c2(x)
   mirror plane sigma(xy)

   24 symmetry operations found

 there are 12 real representations :
 a1g  a2g  b1g  b2g  e1g  e2g  a1u  a2u  b1u  b2u  e1u  e2u

 maximum number of shells which are related by symmetry :  6

  The symmetry information takes            4  MB

     non-abelian point groups are not supported in ricc2

     for calculations on excited states...

 ========================
  internal module stack:
 ------------------------
    ricc2
 ========================

 Illegal/inconsistent input for ricc2
 ricc2 ended abnormally
error in gradient step (1)
                                       

antti_karttunen

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Re: problems in execution of Ricc2
« Reply #6 on: November 19, 2013, 05:26:00 pm »
Hi,

Your job crashes due to the following reason:

non-abelian point groups are not supported in ricc2

     for calculations on excited states...

So, you need to decrease the symmetry to some abelian subgroup of D6h (e.g. D2h) in the geometry menu of define.

Antti

Jandir

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Re: problems in execution of Ricc2
« Reply #7 on: November 20, 2013, 03:48:17 pm »
Not run yet. In this time it happened(job.last):

Keyword $statpt not found - using default options

        ***************  Stationary point options ******************
        ************************************************************
           Maximum allowed trust radius:           3.000000E-01
           Minimum allowed trust radius:           1.000000E-03
           Initial trust radius:                   1.500000E-01
           GDIIS used if gradient norm <           1.000000E-02
           Number of previous steps for GDIIS:       5
           Hessian update method:                  BFGS
                        *** Convergence criteria ***
           Threshold for energy change:            1.000000E-06
           Threshold for max displacement element: 1.000000E-03
           Threshold for max gradient element :    1.000000E-03
           Threshold for RMS of displacement:      5.000000E-04
           Threshold for RMS of gradient:          5.000000E-04
        ************************************************************
 <getgrd> : data group $grad  is missing

 MODTRACE: no modules on stack

error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
operating system is UNIX !
hostname is         r18n36

 data group $actual step is not empty
 due to the abend of statpt


Put  actual -r ==> statpt step seems to have been in serious trouble

So, what to do ??


Jandir

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Re: problems in execution of Ricc2
« Reply #8 on: November 20, 2013, 03:52:01 pm »
File control

$title
ADC(2)
$operating system unix
$symmetry d2h
$redundant    file=coord
$coord    file=coord
$user-defined bonds    file=coord
$atoms
c  1,3,5,7,9,11                                                                \
   basis =c def-SV(P)                                                          \
   cbas  =c def-SV(P)
h  2,4,6,8,10,12                                                               \
   basis =h def-SV(P)                                                          \
   cbas  =h def-SV(P)
$basis    file=basis
$rundimensions
   dim(fock,dens)=5379
   natoms=12
   nshell=48
   nbf(CAO)=102
   nbf(AO)=96
   dim(trafo[SAO<-->AO/CAO])=380
   rhfshells=1
   nt1amt=1125
$scfmo   file=mos
$scfiterlimit       30
$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      500
$denconv     0.10000000E-06
$ricc2
  adc(2)
$freeze
 implicit core=    6 virt=    0
$excitations
  irrep=ag  multiplicity=  1  nexc=  5  npre=  5  nstart=  5
$closed shells
 ag      1-6                                    ( 2 )
 b1g     1-3                                    ( 2 )
 b2g     1                                      ( 2 )
 b3g     1                                      ( 2 )
 b1u     1                                      ( 2 )
 b2u     1-5                                    ( 2 )
 b3u     1-4                                    ( 2 )
$cbas    file=auxbasis
$last step      statpt
$orbital_max_rnorm 0.44751087033484E-06
$last SCF energy change = -230.51701
$charge from dscf
          0.000 (not to be modified here)
$dipole from dscf
  x    -0.00000000000002    y     0.00000000000000    z     0.00000000000000    a.u.
   | dipole | =    0.0000000000  debye
$excitation_energies_CCS_____1^ag__ file=exstates
$excitation_energies_ADC(2)__1^ag__ file=exstates
$t2_norm_of_re0_ADC(2)__1^ag__ file=exstates
$end
                                                                                                                                                                                                                   

antti_karttunen

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Re: problems in execution of Ricc2
« Reply #9 on: November 20, 2013, 04:00:33 pm »
Hi,

The message
<getgrd> : data group $grad  is missing
tells you that the problem has already occurred in the ricc2 step (it has not calculated the gradients). You should look from job.last, what ricc2 tells you when it stops running.

Antti

Jandir

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Re: problems in execution of Ricc2
« Reply #10 on: November 20, 2013, 04:32:56 pm »
Hi,

Here is my full file job.last

 operating system is UNIX !
 hostname is         r18n36

 data group $actual step is not empty
 due to the abend of statpt


 statpt (r18n36) : TURBOMOLE V6.4 21 Mar 2012 at 15:05:15
 Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe


    2013-11-20 14:41:27.809



                           this is S T A T P T


                     hessian and coordinate update for
                          stationary point search

                     by barbara unterreiner, marek sierka,
                           and reinhart ahlrichs

                          quantum chemistry group
                          universitaet  karlsruhe
                                  germany


  Keyword $statpt not found - using default options

        ***************  Stationary point options ******************
        ************************************************************
           Maximum allowed trust radius:           3.000000E-01
           Minimum allowed trust radius:           1.000000E-03
           Initial trust radius:                   1.500000E-01
           GDIIS used if gradient norm <           1.000000E-02
           Number of previous steps for GDIIS:       5
           Hessian update method:                  BFGS
                        *** Convergence criteria ***
           Threshold for energy change:            1.000000E-06
           Threshold for max displacement element: 1.000000E-03
           Threshold for max gradient element :    1.000000E-03
           Threshold for RMS of displacement:      5.000000E-04
           Threshold for RMS of gradient:          5.000000E-04
        ************************************************************


 <getgrd> : data group $grad  is missing


 MODTRACE: no modules on stack

 error reading energy and gradient in rdcor
 statpt ended abnormally
statpt step ended abnormally
next step = statpt
 operating system is UNIX !
 hostname is         r18n36

 data group $actual step is not empty
 due to the abend of statpt


 statpt (r18n36) : TURBOMOLE V6.4 21 Mar 2012 at 15:05:15
 Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe


    2013-11-20 14:41:27.874



                           this is S T A T P T


                     hessian and coordinate update for
                          stationary point search

                     by barbara unterreiner, marek sierka,
                           and reinhart ahlrichs

                          quantum chemistry group
                          universitaet  karlsruhe
                                  germany


  Keyword $statpt not found - using default options

        ***************  Stationary point options ******************
        ************************************************************
           Maximum allowed trust radius:           3.000000E-01
           Minimum allowed trust radius:           1.000000E-03
           Initial trust radius:                   1.500000E-01
           GDIIS used if gradient norm <           1.000000E-02
           Number of previous steps for GDIIS:       5
           Hessian update method:                  BFGS
                        *** Convergence criteria ***
           Threshold for energy change:            1.000000E-06
           Threshold for max displacement element: 1.000000E-03
           Threshold for max gradient element :    1.000000E-03
           Threshold for RMS of displacement:      5.000000E-04
           Threshold for RMS of gradient:          5.000000E-04
        ************************************************************


 <getgrd> : data group $grad  is missing


 MODTRACE: no modules on stack

 error reading energy and gradient in rdcor
 statpt ended abnormally
statpt step ended abnormally
next step = statpt
                                                                                                                                                                                                                           58,2          50%
 operating system is UNIX !
 hostname is         r18n36

 data group $actual step is not empty
 due to the abend of statpt


 statpt (r18n36) : TURBOMOLE V6.4 21 Mar 2012 at 15:05:15
 Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe


    2013-11-20 14:41:27.943



                           this is S T A T P T


                     hessian and coordinate update for
                          stationary point search

                     by barbara unterreiner, marek sierka,
                           and reinhart ahlrichs

                          quantum chemistry group
                          universitaet  karlsruhe
                                  germany


  Keyword $statpt not found - using default options

        ***************  Stationary point options ******************
        ************************************************************
           Maximum allowed trust radius:           3.000000E-01
           Minimum allowed trust radius:           1.000000E-03
           Initial trust radius:                   1.500000E-01
           GDIIS used if gradient norm <           1.000000E-02
           Number of previous steps for GDIIS:       5
           Hessian update method:                  BFGS
                        *** Convergence criteria ***
           Threshold for energy change:            1.000000E-06
           Threshold for max displacement element: 1.000000E-03
           Threshold for max gradient element :    1.000000E-03
           Threshold for RMS of displacement:      5.000000E-04
           Threshold for RMS of gradient:          5.000000E-04
        ************************************************************


 <getgrd> : data group $grad  is missing


 MODTRACE: no modules on stack

 error reading energy and gradient in rdcor
 statpt ended abnormally
statpt step ended abnormally
next step = statpt
                                                                                                                                                                                                                           171,2         Bot

Jandir

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Re: problems in execution of Ricc2
« Reply #11 on: November 20, 2013, 04:40:26 pm »
So, all I could find out is:

<getgrd> : data group $grad  is missing
 MODTRACE: no modules on stack

error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt

But nothing about ricc2 step on it.

antti_karttunen

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Re: problems in execution of Ricc2
« Reply #12 on: November 20, 2013, 07:59:35 pm »
If this is your job.last and there is no job.N (N = 1, 2, ...) around, your jobex run has probably started directly from statpt due to remnants of a previous jobex run. I would confirm that everything is OK by running the modules by hand:
actual -r (to clean up)
dscf
ricc2
statpt

If all three run OK, you are ready to start jobex. If this fails, it's better to start from beginning (empty directory with the coord file only)

Antti

Jandir

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Re: problems in execution of Ricc2
« Reply #13 on: November 20, 2013, 08:05:33 pm »
Ok Antti, I will verify out my jobex and procedure as you said me.

Thanks,

Jandir

Jandir

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Re: problems in execution of Ricc2
« Reply #14 on: November 22, 2013, 05:24:13 pm »
Finally I got run perfectly. My running was about benzene molecule state excited for ADC(2) with optimized geometriz. Now my only doubt is: why three(03) file controls ? What is the need of turbomole create it ? My outputs:

adc2.out        control.11  freq.out                              slave12.output
aoforce.out     control.2   GEO_OPT_CONVERGED     slave1.output
auxbasis        control.3   gradient                               slave2.output
basis           control.4   hessapprox                            slave3.output
benzene.xyz     control.5   hessian                             slave4.output
CCO0--1--1---0  control.6   jobex.out                       slave5.output
CCO02-1--1---0  control.7   job.last                         slave6.output
CCRE0-1--1---1  control.8   job.start                       slave7.output
CCRE0-1--1---2  control.9   master                          slave8.output
CCRE0-1--1---3  converged   mos                            slave9.output
CCRE0-1--1---4  coord       outfile.2324300      statistics
CCRE0-1--1---5  dipgrad     restart.cc           statistics.ricc2
control           dscf.out     vib_normal_modes    vibspectrum
control.1        energy       slave10.output       
control.10      exstates    slave11.output