1. Program Package for ab initio Electronic Structure Calculations
TURBOMOLE
Program Package for ab initio Electronic Structure Calculations
Adem Tekin
Yrd. Doc. Dr.
Istanbul

2. Input and lsf scripts can be downloaded from:
Attention!!
Input and lsf scripts can be downloaded from:
Turbomole

3. Activate turbomole and molpro in your shell
Go to your home directory
Open your bash shell script: vi .bashrc
Add the following lines for TURBOMOLE:
export TURBODIR=/RS/progs/TURBOMOLE
PATH=$PATH:$TURBODIR/scripts
PATH=$PATH:$TURBODIR/bin/`sysname`
export PARA_ARCH=MPI
Add the following lines for MOLPRO:
export INTEL_LICENSE_FILE=/RS/progs/intel/licenses/RS/progs/intel/impi/3.1/bin64/mpivars.sh
export molprodir=/RS/progs/molpro/mpp/2009/1-20/x86_64
PATH=$PATH:$molprodir/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/RS/progs/molpro/mpp/2009/1-20/x86_64/lib
Add the following lines for VESTA:
export PATH=$PATH:/RS/progs/VESTA-x86_64
Log out and log in again then check: export $TURBODIR
export $molprodir
Turbomole

4. Outline Introduction How to create input (define tool)
Single point calculations at the Hartree-Fock, DFT and RIDFT levels
Geometry optimization of water dimer at the RIMP2 level
Geometry optimization of water dimer at the SCS-MP2 level
Geometry optimization of water dimer at the CP-SCS-MP2 level
Turbomole

5. Turbomole
Developed by Reinhart Ahlrichs (University of Karlsruhe)
Since 2007 TURBOMOLE GmbH founded by Ahlrichs is responsible
for more information please visit to:
A forum site is available under
Turbomole

6. Turbomole usage philosophy
The usage of TURBOMOLE has been adapted to the way a UNIX user is working:
Command line driven
Many different programs, each one specialized for methods and/or properties
Scripts are used to combine the functionalities and manage workflows
Input can be changed by text editors
Output processed by standard UNIX tools (editors, grep, awk, ...)
Turbomole

7. Turbomole usage philosophy

8. Turbomole modules
Turbomole

9. Turbomole modules
DEFINE interactive input generator which creates the input file control.
UFF performs a geometry optimization at a force field level.
DSCF for semi-direct SCF (self-consistent field) and DFT calculations.
GRAD require a successful DSCF run and calculates the gradient of the energy with respect
to nuclear coordinates.
RIDFT and perform DFT calculations – as DSCF and DGRAD – within the RI-J approximation.
RDGRAD
MPGRAD requires a well converged SCF run and performs closed-shell RHF or UHF calculations
yielding single point MP2 energies and, if desired, the corresponding gradient.
RIMP2 calculates MP2 energies and gradients for RHF and UHF wavefunctions significantly
more efficient then MPGRAD.
RICC2 calculates electronic excitation energies, transition moments and properties of excited
states at the CIS, CIS(D), ADC(2) and CC2 level using a closed shell RHF or a UHF
SCF reference function.
Turbomole

10. Turbomole modules
RELAX requires a gradient run – by GRAD, RDGRAD, RIMP2 or MPGRAD and proposes a
new structure based on the gradient and the approximated force constants.
STATPT performs a structure optimization using the “Trust Radius Image Minimization”
algorithm. It can be used to find minima or transition structure.
FROG executes one molecular dynamics step.
AOFORCE require a well converged SCF or DFT run and performs an analytic calculation
of force constants, vibrational frequencies and IR intensities.
ESCF requires a well converged SCF or DFT run and calculates time dependent and dielectric
properties.
EGRAD computes gradients and first-order properties of excited states.
MPSHIFT computes NMR chemical shieldingns for all atoms of the molecules at the SCF, DFT
or MP2 level.
FREEH calculates thermodynamic functions from molecular data in a control file: an
AOFORCE or a NUMFORCE run is a necessary prerequisite.
Turbomole

11. How to create the input Build
define has some limited features to build a structure from scratch, but that
is neither convenient nor intuitive, except for some small cases.
→ Use an external builder (molden, ECCE, Hyperchem, Insight, Arguslab,
MAPS, Accelrys DS Visualizer, ...there are many!) and convert the structure
to xyz format.
Convert
Use the TURBOMOLE script x2t to convert xyz files to TURBOMOLE
coordinates:
x2t struct.xyz > coord
Turbomole

12. Define
define is an interactive input generator which creates the input file control:
Supports most basis sets in use, especially the only fully atom optimized consistent basis sets of
SVP, TZV, and QZV quality available for the atoms H–Rn (including lanthanides and actinides
up to Lawrencium for SVP and TZV)
Determines the molecular symmetry
Determines the internal coordinates, allowing efficient geometry optimization
Allows to perform a geometry optimization at a force field level to pre-optimize the geometry
and to calculate a Cartesian Hessian matrix
Sets the keywords necessary for single point calculations and geometry optimizations for a variety
of methods
Manipulate geometries of molecules
Turbomole

13. Define There are four major menus in define: Navigation within define:
Molecular Geometry Menu
Atomic Attribute Definition Menu
Occupation number & Molecular Orbital Definition Menu
General Menu
Navigation within define:
To finish the menu and proceed to the next one, enter: *
To go back to the previous menu, enter:
&
If you are in one of the four main menus, hitting <Enter> will just print out the menu
you are in
To quit define immediately (and prematurely), enter: qq
Turbomole

14. Define To call define just type define in the shell : $define
First you will be asked whether you want to define a new system or not
If not press the ENTER button
Turbomole

15. Define Then you will be asked for a n input title: either give a name
or press the ENTER button to proceed
Turbomole

16. Define – molecular geometry menu
Turbomole

17. on cartesian coordinates
Define – atomic attribute definition menu
Suppose we created the coord file via: x2t struct.xyz > coord
a coord to load the geometry
desy to detect the symmetry, if you expect a higher symmetry, repeat
with increased tolerance desy 0.1
ired to use internal redundant coordinates
Then pressing * will lead us to the Atomic Attribute Definition Menu
Select only these for
a geometry
optimization based
on cartesian coordinates
Turbomole

18. Define – atomic attribute definition menu
The default basis set is def-SV(P)
You can assign the same basis set for all atoms in the system by:
b all aug-cc-pVTZ (Dunning’s basis set)
If you want to use a different basis set for any atomic species (let’s say for hydrogen):
b “h” aug-cc-pVDZ
bl use to see the current basis set assignments
TURBOMOLE has a new set of basis sets abbreviated by def2:
def2-SV(P), def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP, def2-QZVPP
bi information about improved TURBOMOLE basis sets
(At least you must use def2-TZVP for a quantative analysis)
Turbomole

19. Define – atomic attribute definition menu
SV(P) or def-SV(P) for routine SCF or DFT. Quality is about 6-31G*.
TZVP or def-TZVP for accurate SCF or DFT. Quality is slightly better than 6-311G**.
TZVPP or def-TZVPP for MP2 or close to basis set limit SCF or DFT. Comparable
to 6-311G(2df).
QZVP and QZVPP for highly correlated treatments; quadruple zeta + 3d2f1g
or 4d2f1g (beyond Ne), 3p2d1f for H.
Turbomole

20. Define – occupation number & orbital definition menu
This menu serves for the definition of occupation numbers (and thereby the charge of the
molecule) and the start orbitals for the SCF calculations. For well-behaved molecules,
The procedure is very easy. Just choose the option:
eht
to perform an extended Huckel calculation.
Turbomole

21. Define – occupation number & orbital definition menu
If you do not want them type n
You can accept the default parameters by typing y, then you will be
asked for the charge of the system (default is 0)
Turbomole

22. Define – occupation number & orbital definition menu
to accept the current occupation type y, then you will enter to the GENERAL MENU
Turbomole

23. Define – general menu
Here, you can choose additional parameters for your calculation.
Turbomole

24. Define – general menu - scf
Turbomole

25. Define – general menu – mp2
Do not forget to freeze (frozen core approximation)
Do not forget to add cbas basis: the basis set selected in atomic attribute definition menu
You can change memory (default is 60 MB)
You can change convergence, use 0.1E-07
Turbomole

26. Define – general menu – cc2
CC2 is an approximated coupled cluster singles and doubles (CCSD) model
The CC2 total energy is of second-order Moller-Plesset perturbation theory (MP2) quality
The scaling of CC2 is N5 whereas the scaling of CCSD is N6, where N is the number of orbitals
Similar to MP2 submenu
Use always ri option
Spin component scaled (SCS) MP2 is hidden in the ricc2 submenu
Turbomole
For more info about CC2 check Chem. Phys. Lett (1995)

27. Define – general menu – cc2 – ricc2
Turbomole

28. Define – general menu – dft
switch on DFT
select functional
select gridsize
Type on to switch on DFT
(default functional is b-p)
(default gridsize is m3)
Turbomole

29. Define – general menu – dft
Turbomole

30. S22 test of interaction energies [JCP 132 (2010) 144104]
Mean Absolute Deviation
Turbomole

31. Empirical Dispersion Correction for DFT Calculations
DFT functionals fails for intermolecular interaction energy calculations
(They do not result any binding between two monomers)
This is due to insufficient treatment of electron correlation
(which is so important to describe dispersion forces)
Stefan Grimme suggested dispersion correction to ordinary DFT energies
When using the dispersion correction, the total energy is given by
Edisp is an empirical dispersion correction given by
Nat is the number of atoms
C6ij denotes the dispersion coefficient for atom pair ij
s6 global scaling factor depends on the selected DF
Rij is the interatomic distance between i and j
Turbomole

32. Define – general menu – dft
Turbomole offers grids 1 (coarse) to 7 (nest), and the multiple grids m3 to m5. The latter employ a coarser grid during SCF iterations, and grid 3 to grid 5 in the final SCF iteration and the gradient evaluation. Default is grid m3, for clusters with more than 50 atoms use m4.
Turbomole

33. Define – general menu – RI-J (resolution of identity)
In the RI approximation two-electron integrals are approximated by three-center expansions
RI procedure is recommended for non-hybrid functionals (which speeds up calculations
by a factor of 10 at least)
activate ri with on
assign jbas
then call jobex script with –ri option (jobex -ri)
Turbomole

34. Define – general menu – MARI-J
RI-J calculations can be done even more effciently with the Multipole Accelerated
RI-J (MARI-J ) option, especially for larger molecules.
Just rely on the defaults.
Turbomole

35. Define – general menu – stp – transition state search
Stationary points are places on the potential energy surface (PES) with a zero gradient.
Two types of stationary points are of special importance to chemists. These are minima
(reactants, products, intermediates) and first-order saddle points (transition states)
The type of stationary point optimization depends on the value of irtvec. By default
irtvec is set to 0, which implies a structure minimization. A value irtvec > 0 implies a
transition state optimization using the eigenvalue-following TRIM (Trust Radius Image
Minimization) algorithm .
Transition state search is invoked by
jobex –trans
Turbomole

36. Vibrational normal modes
After having performed a single point energy calculation or a geometry optimization,
just start the program aoforce (analytic force constant calculation):
aoforce > force.out
All details will be written to force.out
The keyword $vibrational spectrum in the control file contains a list of the modes:
NumForce enables numerical force constant calculations for all levels of theory with a
gradient implemented. To run NumForce just issue the command
NumForce –ri –level mp2 -central
Turbomole

37. Structure optimizations using the jobex script
The shell script Jobex controls and executes automatic optimizations of molecular
geometry parameters.
It will cycle through the direct SCF, gradient and force relaxation programs and stop if
either the maximum number of cycles is reached or the convergence criteria are fulfilled.
Jobex has many options:
-energy integer converge total energy up to 10-integer Hartree (default:6)
-gcart integer converge maximum norm of cartesian gradient up to 10-integer a.u. (def:3)
-c integer perform up to integer cycles (default:20)
-dscf begin with a direct SCF step
-grad begin with a gradient step
-statpt begin with a force relaxation step
-relax use the RELAX program for force relaxation
-trans perform transition state search
-level level define the optimization level, level=scf, mp2, cc2 or uff
-ri use RI modules
-ex perform excited state geometry optimization using EGRAD
-md a molecular dynmaics run
Turbomole

38. Turbomole output There will be an output written to file job.start.
The convergence is signalled by the file converged; otherwise, you should find the file
not.converged within your working directory.
If Jobex finds a file named stop or STOP in the working directory, Jobex will stop after the
present step has terminated. You can create stop by the command touch stop.
The output of the last complete cycle is written to file job.last, while the output of the
running cycle is collected within the file job.<cycle>, where <cycle> is the index of the
cycle.
Look at the file gradient: it contains all geometries and gradients at each step of
optimization:
grep cycle gradient
To see the final geometry call
t2x –c > final.xyz t2x > final_all.xyz (to see all trajectory)
At the command line, use dist, bend or tors to get bond lengths, angles, dihedral angles
Turbomole

39. Keywords in the control file
The file control is the input file for TURBOMOLE.
Keywords start with a ‘$’, e.g. $title.
$title
NO2 c2v UKS SVP
$operating system unix
$symmetry c2v
$coord file=coord
$intdef file=coord
$atoms
n 1 \
basis =n def-SVP
o 2-3 \
basis =o def-SVP …
$energy file=energy
$grad file=grad
$forceapprox file=force
$lock off
$dft
functional b-p
gridsize m3
$last step define
$end
Turbomole

40. Submitting Turbomole jobs on UHEM
single job submission
#!/bin/bash
#BSUB -m karadeniz_temp # ege or anadolu
#BSUB -a intelmpi # bu kismi degistirmeyin !!!
#BSUB -J triazine # isinizi tanimlayacak bir isim
#BSUB -o triazine.out # bu kismi degistirmeyin !!!
#BSUB -e triazine.err # bu kismi degistirmeyin !!!
#BSUB -q workshop # kuyruk ismi
#BSUB -P workshop # proje ismi
#BSUB -R "span[ptile=1]" # bu kismi degistirmeyin !!!
#BSUB -n # kullanilacak olan islemci sayisi
echo 'Starting time:'
date
jobex -ri -level cc2 -energy 7 -gcart 4 -c 1000
echo 'Ending time:'
Turbomole

41. Submitting Turbomole jobs on UHEM
parallel job submission
#!/bin/bash
#BSUB -m karadeniz_temp1
#BSUB -m "b074 b075" # submit the job to the b074 and b075 nodes
#BSUB -a intelmpi # bu kismi degistirmeyin !!!
#BSUB -J triazine # isinizi tanimlayacak bir isim
#BSUB -o triazine.out # bu kismi degistirmeyin !!!
#BSUB -e triazine.err # bu kismi degistirmeyin !!!
#BSUB -q workshop # kuyruk ismi
#BSUB -P workshop # proje ismi
#BSUB -R "span[ptile=8]" # bu kismi degistirmeyin !!!
#BSUB -n # kullanilacak olan islemci sayisi
export HOSTS_FILE=/AKDENIZ/HOME005/users/tekin/hostsfile
export PARNODES=16
echo 'Starting time:'
date
jobex -ri -level cc2 -energy 7 -gcart 4 -c 1000
echo 'Ending time:'
check availability of nodes with bhosts command
b074
b075
Turbomole

42. Turbomole examples
Single point calculations at the Hartree-Fock, DFT and RIDFT
levels
Geometry optimization at the RIMP2 level
Geometry optimization at the SCS-MP2 level
Geometry optimization at the CP-SCS-MP2 level
Turbomole

43. Single point calculations – Hartree Fock, DFT and RIDFT energy calculation of benzene
1. Create an empty directory, e.g., hf_def2_tzvp_benzene
2. Call define
3. Hit <enter>
4. Give a title:
benzene, HF calculation
5. Load benzene from the structure library ($TURBODIR/structures)
a !benzene
6. define will scan through the structure library and ask you if you want to take the proposed
molecule
Turbomole

44. Single point calculations – Hartree Fock, DFT and RIDFT energy calculation of benzene
Just say y to accept the structure
Switch on the symmetry detection be entering:
desy
Next step is to provide internal coordinates. (That is not needed for single point calculations.)
ired
10. Now we are done with this menu and proceed to the next one by entering *
11. This is the atomic attributes menu. Choose your basis set:
b all def2-TZVP
12. Now we are done with this menu and proceed to the next one by entering
13. Determine the starting molecular orbitals with an extended Huckel guess:
eht
14. Then you will be asked a lot of questions. Just accept the defaults.
15. Now you are in general menu.
16. The default method is Hartree-Fock (HF) calculation, and therefore we do not have to
change anything here. Simply enter:
17. To run a HF single point energy calculation, call
dscf > dscf.out
Turbomole

45. Single point calculations – Hartree Fock, DFT and RIDFT energy calculation of benzene
18. After the run, look in the output (dscf.out) and/or the energy file. The energy file should give:
$energy SCF SCFKIN SCFPOT
$end
19. Look in the output (dscf.out) for the dipole and quadrupole moments and whatever you like
to know.
20. Get more details about the orbitals, the HOMO-LUMO gap and occupation:
eiger
21. Let’s run a DFT calculation just after the HF calculation .
22. Call define and just accept all the defaults, then you will be in general menu.
23. Choose dft
24. Choose on to switch on DFT (Now you have chosen the default functional (b-p) and
gridsize m3)
25. Quit from define with *
26. Run dscf again.
27. Look again to the energy file:
Turbomole

46. Single point calculations – Hartree Fock, DFT and RIDFT energy calculation of benzene
28. Now, let’s switch on RI approximation following previous steps enter to the general menu
29. enter ri and then on.
30. Run ridft program:
ridft > ridft.out
$energy SCF SCFKIN SCFPOT
$end
Turbomole

47. Do not be confused with auxiliary basis
1. Coulomb-Fitting ($jbas). Basis sets declared in this data-group are needed for RI-DFT
calculations, where only the Coulomb part of the Fock operator is approximated. They can
be kept rather small.
2. Coulomb- and Exchange-Fitting ($jkbas). If additionally the exchange part of the Fock
operator needs to be approximated (RI-SCF calculations), a larger fitting basis is needed.
It also can be used for RI-DFT runs (if the accuracy of the $jbas auxiliary basis is not
satisfactory for you).
3. Correlation-Fitting ($cbas). These basis sets are needed for RI-MP2 and RI-CC2
calculations. They contain basis functions with high angular momentum.
Turbomole

48. Geometry optimizations – RIMP2, SCS-MP2 and CP-SCS-MP2 calculations of water dimer
1. Open a new directory, e.g., rimp2_avdz_water
2. Create water.xyz file. Here are the coordinates: 6 O H H O H H
3. Convert xyz file to turbomole coord file:
x2t water.xyz > coord
4. Call define
5. Hit <Enter>
6. Give a title
7. Read the coordinates:
a coord
8. desy
9. ired
Turbomole

49. Geometry optimizations – RIMP2, SCS-MP2 and CP-SCS-MP2 calculations of water dimer
10. Type * to go to the next menu
11. Choose basis set:
b all aug-cc-pVDZ
12. Type * to go to the next menu
13. Activate eht and accept the defaults
14. Now you are in the general menu
15. First select scf
16. Change scf option conv and then type 8 and go back to the general menu by pressing to ENTER
17. Now, select mp2
18. Activate freeze and go back to the mp2 submenu by pressing to *
19. Activate cbas: Automatically the auxiliary basis set will be loaded.
20. Press * to go back to the mp2 submenu.
21. Select the denconv and enter 0.1E-07.
22. Press * to go back to the mp2 submenu.
23. Press * to quit define.
24. Run the jobex script with the following parameters:
jobex -ri -level mp2 -energy 7 -gcart 4 -c 1000
25. Check the convergence by grep cycle gradient
26. After the convergence convert the turbomole geometry to xyz:
t2x –c > rimp2_opt.xyz or t2x > final_all_trajectory.xyz

50. Geometry optimizations – RIMP2, SCS-MP2 and CP-SCS-MP2 calculations of water dimer
1. Open a new folder, e.g., scsmp2_avdz_water
2. Copy the rimp2 xyz output here:
cp ../rimp2_avdz_water/rimp2_opt.xyz .
3. Convert the xyz file to turbomole file:
x2t rimp2_opt.xyz > coord
4. Call define
5. a coord
6. desy
7. ired
8. *
9. b all aug-cc-pVDZ
10. *
11. Activate eht and accept the defaults
12. Now you are in the general menu
13. First select scf
14. Change scf option conv and then type 8 and go back to the general menu by pressing to ENTER
15. Now, select cc2
16. Activate freeze and go back to the cc2 submenu by pressing to *
17. Activate cbas: Automatically the auxiliary basis set will be loaded.
18. Press * to go back to the cc2 submenu.
19. Select the denconv and enter 0.1E-07.

51. Geometry optimizations – RIMP2, SCS-MP2 and CP-SCS-MP2 calculations of water dimer
20. Press * to go back to the cc2 submenu.
21. Activate ricc2
22. Switch on scs correction by typing scs
23. Choose geoopt model:
geoopt mp2
24. *
25. *
26. *
27. vi control to check the ricc2 entries:
$ricc2
mp2 energy only
geoopt model=mp state=(x)
scs cos= css=
28. If there is nothing after mp2, enter “energy only” by hand
29. Run the jobex script with the following parameters:
jobex -ri -level cc2 -energy 7 -gcart 4 -c 1000
30. Check the convergence by grep cycle gradient
31. After the convergence convert the turbomole geometry to xyz:
t2x –c > scsmp2_opt.xyz or t2x > final_all_trajectory.xyz

52. Geometry optimizations – RIMP2, SCS-MP2 and CP-SCS-MP2 calculations of water dimer
1. Open a new folder, e.g., cp_scsmp2_avdz_water
2. Copy the scsmp2 xyz output here:
cp ../scsmp2_avdz_water/scsmp2_opt.xyz .
3. Convert the xyz file to turbomole file:
x2t scsmp2_opt.xyz > coord
4. Call define
5. a coord
6. desy
7. ired
8. frag
9. Switch frag on by typing on
Turbomole

53. Geometry optimizations – RIMP2, SCS-MP2 and CP-SCS-MP2 calculations of water dimer
Two times press <ENTER> button to see the fragment numbers. At most you can define
three fragments.
Turbomole

54. Geometry optimizations – RIMP2, SCS-MP2 and CP-SCS-MP2 calculations of water dimer
First three atoms belong to the first water molecule and the last three atoms belong to the
Second water molecule. You can assign them like below:
Turbomole

55. Geometry optimizations – RIMP2, SCS-MP2 and CP-SCS-MP2 calculations of water dimer
10. Enter to leave the frag menu
11. *
12. b all aug-cc-pVDZ
13. *
14. Activate eht and accept the defaults
15. Now you are in the general menu
16. First select scf
17. Change scf option conv and then type 8 and go back to the general menu by pressing to ENTER
18. Now, select cc2
19. Activate freeze and go back to the cc2 submenu by pressing to *
20. Activate cbas: Automatically the auxiliary basis set will be loaded.
21. Press * to go back to the cc2 submenu.
22. Select the denconv and enter 0.1E-07.
20. Press * to go back to the cc2 submenu.
21. Activate ricc2
22. Switch on scs correction by typing scs
23. Choose geoopt model:
geoopt mp2
24. *
25. *
26. *
27. vi control to check the ricc2 entries:
$ricc2
mp2 energy only
geoopt model=mp state=(x)
scs cos= css=
28. If there is nothing after mp2, enter “energy only” by hand
29. Run the jobex script with the following parameters:
jobex -ri -level cc2 -energy 7 -gcart 4 -c 1000
30. Check the convergence by grep cycle gradient
31. After the convergence convert the turbomole geometry to xyz:
t2x –c > scsmp2_opt.xyz or t2x > final_all_trajectory.xyz
Turbomole

56. Geometry optimizations – RIMP2, SCS-MP2 and CP-SCS-MP2 calculations of water dimer
27. vi control to check the ricc2 entries:
$ricc2
mp2 energy only
geoopt model=mp state=(x)
scs cos= css=
28. If there is nothing after mp2, enter “energy only” by hand
29. Run the jobex script with the following parameters:
jobbsse -ri -level mp2 –opt
30. Check the convergence by grep cycle gradient
31. After the convergence convert the turbomole geometry to xyz:
t2x –c > cp_scsmp2_opt.xyz or t2x > final_all_trajectory.xyz
Turbomole

57. Geometry optimizations – Comparison of RIMP2, SCS-MP2 and CP-SCS-MP2 water dimer geometries
RIMP SCS-MP CP-SCS-MP2
Turbomole

58. CarbonTetraChloride: ε=2.2280
COSMO – Dealing with solvation effects
1. Open a new folder, e.g., cosmo_benzene
2. Load benzene from the structure library with
a !benzene
3. desy
4. ired
5. *
6. b all def-TZVP
7. *
8. eht and many times <Enter>
9. Switch on dft and ri
10. Exit from define with *
11. cosmoprep
g_tech/g_ur/k_scrf.htm
Water: ε=
Acetonitrile: ε=35.688
Methanol: ε=32.613
Ethanol: ε=24.852
IsoQuinoline: ε=11.00
Quinoline: ε=9.16
Chloroform: ε=4.7113
DiethylEther: ε=4.2400
Dichloromethane: ε=8.93
DiChloroEthane: ε=10.125
CarbonTetraChloride: ε=2.2280
Benzene: ε=2.2706
Toluene: ε=2.3741
Turbomole

59. COSMO – Dealing with solvation effects
Turbomole

60. COSMO – Dealing with solvation effects
12. r all o
if you have atoms
like “mg”
r “mg” b
13. *
14. <Enter>
15. jobex –ri > jobex.out
Turbomole