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