Author Topic: fortran read error in CCSD(T)  (Read 6942 times)

enolate

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fortran read error in CCSD(T)
« on: June 19, 2012, 11:41:37 PM »
Anyone ever got the following error. I found out that the problem seemed to go away with I increased the maximum available memory.
The file is readable and existent.


forrtl: severe (36): attempt to access non-existent record, unit 16, file CC_GAMAR0_AB

Here is the control file if interested
$title
Triplet B3
$operating system unix
$redundant    file=coord
$coord    file=coord
$user-defined bonds    file=coord
$atoms
cu 1-4                                                                         \
   basis =cu def2-TZVP                                                         \
   cbas  =cu def2-TZVP                                                         \
   jbas  =cu def2-TZVP                                                         \
   jkbas =cu def2-TZVP
$basis    file=basis
$rundimensions
   dim(fock,dens)=22204
   natoms=4
   nshell=60
   nbf(CAO)=208
   nbf(AO)=180
   dim(trafo[SAO<-->AO/CAO])=528
   rhfshells=2
   nt1amt=14150
$uhfmo_alpha   file=alpha
$uhfmo_beta   file=beta
$uhf
$scfiterlimit       30
$scfconv        7
$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
$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
$ricore      200
$rij
$jbas    file=auxbasis
$jkbas    file=auxbasis
$rik
$maxcor      500
$denconv     0.10000000E-06
$cbas    file=auxbasis
$alpha shells
 a      1-59                                   ( 1 )
$beta shells
 a       1-57                                   ( 1 )
$ricc2
  ccsd(t)
  maxiter=100
$last step     ricc2
$last SCF energy change = -.12516193E-06
$dipole from ricc2
  x     0.00000000000000    y     0.00000000000000    z    -0.14486237565138    a.u.
   | dipole | =    0.3682062148  debye
$last CC2 energy change= 0.90322008E-08
$optinfo       file=optinfo
$hessapprox   file=hessapprox
$orbital_max_rnorm 0.22443759975606E-05
$end
« Last Edit: June 19, 2012, 11:44:41 PM by enolate »