Author Topic: Mullikan charges for RI-CC2 ground and excited states (single point) - how to?  (Read 3790 times)

woland

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Hello!

I am a beginner Turbomole user.

I have a set of structures which were optimized (geometry) with other quantum chemistry package than Turbomole.

I wanted to calculate S0 and S1 energies for that molecules (without any geometry optimization) with RI-CC2 method (ricc2 --> method cc2). That step I have done successfully.

Unfortunately, I need also to obtain at RI-CC2 level of theory Mullikan charges for S0 and S1 states.

I have read some topics (http://www.turbo-forum.com/index.php?topic=312.0 and indicated in this one). I've tried to solve my problem using *.cao files from single point excitation energies calculations and ricc2 -proper or ricc2-fanal option (I've added in control file:
$anadens
cc2-xs1d-ur-1a-001.cao
$pop
)
Calculations were failed. I have 6.4 version of Turbomole.

What should I do to calculate that charges?

My control file for RI-CC2 excited states energies (from TMolex - slightly modified by adding exprop section and pople CAO):

$maxcor    400
$coord    file=coord
$scfconv    7
$cbas    file=auxbasis
$cdspectrum    a.u.
$atoms
n 6 \
   cbas = n def2-SV(P)                     \
   basis = n 6-31G*
c 1-5 \
   cbas = c def2-SV(P)                     \
   basis = c 6-31G*
h 7-14 \
   cbas = h def2-SV(P)                     \
   basis = h 6-31G*
$cosmo_out    file=out.cosmo
$title     Obl.en.S1-S5
$basis    file=basis
$pople CAO
$operating system unix
$denconv    1d-7
$excitations
irrep=a nexc=4
spectrum states=all operators=diplen,qudlen,angmom,dipvel
exprop states=all operators=diplen,qudlen,angmom,dipvel
$spectrum    a.u.
$tmole
$ricore    100
$optimize
 internal off
 redundant off
 cartesian on
 global off
$symmetry    c1
$grad    file=gradient
$scfmo  none  file=mos
$ricc2
cc2
$scfdamp     start=0.700 step=0.050 min=0.100
$freeze
implicit core= 6 virt= 0
$subtitle
SP,CC2/RI,charge 1,c1,6-31G*,EX-STATE
$rundimensions
   dim(fock,dens)=5797
   natoms=14
   nshell=52
   nbf(CAO)=106
   nbf(AO)=106
   dim(trafo[SAO<-->AO/CAO])=136
   rhfshells=1
$closed shells
 a       1-22                                   ( 2 )
$scfiterlimit       100
$thize     0.10000000E-04
$thime        5
$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
$forceinit on
   diag=default
$forceapprox    file=forceapprox
$energy    file=energy
$lock off
$end

Calculation sequence:
dscf>dscf.out
ricc2 > ricc2.out


Output files I have stored:

auxbasis
basis
cc2-tm0f-1a-001.cao
cc2-tm0f-1a-002.cao
cc2-tm0f-1a-003.cao
cc2-tm0f-1a-004.cao
cc2-tmf0-1a-001.cao
cc2-tmf0-1a-002.cao
cc2-tmf0-1a-003.cao
cc2-tmf0-1a-004.cao
cc2-xs1d-ur-1a-001.cao
cc2-xs1d-ur-1a-002.cao
cc2-xs1d-ur-1a-003.cao
cc2-xs1d-ur-1a-004.cao
cdspectrum
control
coord
dscf.out
dscf.statistics.parallel
energy
exstates
hp_mpi_appfile
master
metastase
mos
restart.cc
ricc2.out
slave1.output
slave2.output
spectrum
statistics.ricc2


What should I do next to obtain that Mullikan charges?

Arnim

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Hi!

You would have to run gradient calculations in the state in which you are interested.

Best,
Arnim

woland

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Thank you for your quick reply ;-)


In accordance with your suggestion I tried to do it for the ground state.
I have prepared control file with TMolex to Gradient&Energy calculations:

$coord    file=coord
$scfconv    7
$cbas    file=auxbasis
$atoms
n 6 \
   cbas = n def2-SV(P)                     \
   basis = n 6-31G*
c 1-5 \
   cbas = c def2-SV(P)                     \
   basis = c 6-31G*
h 7-14 \
   cbas = h def2-SV(P)                     \
   basis = h 6-31G*
$cosmo_out    file=out.cosmo
$title    test
$basis    file=basis
$pople CAO
$operating system unix
$denconv    1d-7
$tmole
$ricore    500
$optimize
 internal off
 redundant off
 cartesian on
 global off
$symmetry    c1
$grad    file=gradient
$scfmo none file=mos
$ricc2
cc2 geoopt model=cc2
$scfdamp     start=0.700 step=0.050 min=0.100
$freeze
implicit core= 6 virt= 0
$subtitle
SP,CC2/RI,charge 1,c1,6-31G*,
$rundimensions
$rundimensions
   dim(fock,dens)=5797
   natoms=14
   nshell=52
   nbf(CAO)=106
   nbf(AO)=106
   dim(trafo[SAO<-->AO/CAO])=136
   rhfshells=1
$closed shells
 a       1-22                                   ( 2 )
$scfiterlimit       30
$thize     0.10000000E-04
$thime        5
$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
$forceinit on
   diag=default
$forceapprox    file=forceapprox
$energy    file=energy
$lock off
$last step     define
$end


Calculation sequence:
dscf>dscf.out
ricc2 > ricc2.out


Output files I have stored:

auxbasis
basis
cc2-gs1d-ur-1a-000.cao
cc2-gsdn-1a-000-total.cao
control
coord
dscf.log
energy
gradient
gsdens
mos
restart.cc
ricc2.log
statistics
statistics.ricc2



And... there are no Mullikan charges in any output file ;/

woland

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I have just solved the problem by myself.

If Cartesian basis functions are used (mean: $people CAO) instead of spherical basis functions, population analysis is skipped without any information in output file ($pop does not work).