TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: cumputerman on December 04, 2008, 09:56:04 PM

Title: RIMP2 calculations - in which file is resulting optimized geometry?
Post by: cumputerman on December 04, 2008, 09:56:04 PM

hi all,
I have done RIMP2 calculations. can you pls tell me in which file are the resulting optimized coordinates of the structure. should the turbomole program only output energies or it also gives the resulting optimized structure which we can view in a graphical program. i have pasted the control file below which i used to run calculations. thanks for help.

$title
$operating system unix
$symmetry c1
$redundant    file=coord
$coord    file=coord
$user-defined bonds    file=coord
$pople   AO
$basis    file=basis
$rundimensions
   dim(fock,dens)=371250
   natoms=60
   nshell=380
   nbf(CAO)=860
   nbf(AO)=820
   dim(trafo[SAO<-->AO/CAO])=940
   rhfshells=1
$scfmo   file=mos
$closed shells
 a       1-100                                  ( 2 )
$scfiterlimit       30
$thize     0.10000000E-04
$thime        5
$scfdamp   start=0.500  step=0.050  min=0.100
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis   start=0.5
$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
$last step     rimp2prep
$mp2energy
$freeze
 a       1-20
$cbas   file=auxbasis
$atoms
o  1-20                                                                        \
   cbas=o aug-cc-pVDZ                                                          \
   basis =o aug-cc-pVDZ
h  21-60                                                                       \
   cbas=h aug-cc-pVDZ                                                          \
   basis =h aug-cc-pVDZ
$maxcor  1000
$scfconv   7
$denconv  .1d-6
$end

Title: Re: RIMP2 calculations - in which file is resulting optimized geometry?
Post by: christof.haettig on January 11, 2009, 12:17:23 PM

It's all described in the documentation which comes along with the program package.

Regards,
Christof