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11
TURBOMOLE Forum General / wfn files
« Last post by inozerox on August 17, 2017, 06:34:57 pm »
Hello everyone

I need to generate a wfn file from my output files. Does TURBOMOLE have any functionality that allows that, without doing a single point calculation using the script $wfn in the control file?

What do you recommend me to do?

Cheers
12
News and Announcements / Turbomole 7.2 released
« Last post by turbomaster on July 26, 2017, 05:46:41 pm »
TURBOMOLE V7.2 has been released (July 2017)

New features:
  • VCD spectra (Hartree-Fock and DFT) [1]
  • Vibrational frequency calculations with COSMO
  • Periodic boundary conditions: [2]
    • optimization of unit cells
    • density of state plots
    • plots of crystal orbitals
    • improved OpenMP parallelization
    • in core storage of RI integrals
  • Bethe-Salpeter excitation energies [3]
  • two-photon transition moments at CC2 level [4]
  • local hybrid functionals [5]
  • phosphorescense lifetimes using (SOC-PT-)CC2 [6]
  • AIM critical points (attractors, bonds, rings, others)
  • Fukui functions
  • PBE and PBE0 functionals for NMR chemical shieldings
  • new functionals: B97-3c and SCAN [7]
  • Nonadiabatic molecular dynamics using spin-unrestricted TDDFT [8]
Efficiency:
  • new and more stable TDDFT solver [9]
  • faster and more stable RI-RPA
  • GlobalArray library removed, new shared-memory implementation for MPI jobs (ridft/rdgrad)
  • new OpenMP/MPI hybrid parallelization of dscf, grad, aoforce, ricc2, pnoccsd
  • internal full 64bit data model as default (former 'huge' version)
Usability:
  • reduced output of parallel versions (no slave.* files any more)
  • usage of internal 64bit data models lead to virtually no limitations for size of the molecules or memory usage
  • TmoleX 4.3
    • AIM (atoms in molecules) visualization of critical points
    • Project/Job management: change order of jobs, move jobs from one project to another project
    • better support for periodic boundary condition calculations (cif file import, optimization of the unit cell, weight derivatives,...)
    • builder with stereochemical description (R/S) and modifications
    • density of states
    • new job template editor
    • SMILES support (also in batch jobs)
    • easier and interactive generation of population properties (Mulliken, NBO, Loewdin, Wiberg, Paboon)
    • improved combinatorial library tool
  • K. Reiter, M. Kuehn, and F. Weigend,
    Vibrational circular dichroism spectra for large molecules and molecules with heavy elements
    The Journal of Chemical Physics 146, 054102 (2017)
    DOI: http://dx.doi.org/10.1063/1.4974897
  • R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka,
    Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Method: Analytical Gradients
    J. Comput. Chem. 2016, 37, 2518-2526
    http://onlinelibrary.wiley.com/doi/10.1002/jcc.24477/full
  • K. Krause, W. Klopper
    Implementation of the Bethe-Salpeter equation in the TURBOMOLE program
    J. Comput. Chem. 2017, 38, 383-388
    DOI: http://dx.doi.org/10.1002/jcc.24688
  • D. H. Friese, C. Haettig, K. Ruud
    Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation
    Phys. Chem. Chem. Phys. 2012, 14, 1175-1184
    DOI: http://dx.doi.org/10.1039/C1CP23045J
  • H. Bahmann, M. Kaupp
    Efficient self-consistent implementation of local hybrid functionals
    J. Chem. Theory Comput., 11, 1540-1548, (2015)
    DOI: http://dx.doi.org/10.1021/ct501137x

    S. Klawohn, H. Bahmann, M. Kaupp
    Implementation of molecular gradients for local hybrid density functionals using seminumerical integration techniques 
    J. Chem. Theory Comput. 12, 4254-4262, (2016)
    DOI: http://dx.doi.org/10.1021/acs.jctc.6b00486
       
    T. M. Maier, H. Bahmann, M. Kaupp
    Efficient semi-numerical implementation of global and local hybrid functionals for time-dependent density functional theory.
    J. Chem. Theory Comput. 11, 4226-4237, (2015)
    DOI: http://dx.doi.org/10.1021/acs.jctc.5b00624
  • B. Helmich-Paris, C. Haettig, C. van Wuellen
    Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States
    J Chem Theory Comput. 2016, 12(4), 1892-904
    DOI: https://doi.org/10.1021/acs.jctc.5b01197
  • SCAN: https://arxiv.org/ftp/arxiv/papers/1511/1511.01089.pdf
    B97-3c: S. Grimme et al, in preparation
  • J. C. Vincent, M. Muuronen, K. C. Pearce, L. N. Mohanam, E. Tapavicza, F. Furche
    That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation
    J. Phys. Chem. Lett., 7, (2016), 4185 - 4190
    http://dx.doi.org/10.1021/acs.jpclett.6b02037
  • F. Furche, B. Krull, B. D. Nguyen, J. Kwon
    Accelerating molecular property calculations with nonorthonormal Krylov space methods
    J. Chem. Phys., 144, (2016), 174105
    DOI: http://dx.doi.org/10.1063/1.4947245
13
Ricc2 / Re: Diagnostics for SCS-MP2 calculation
« Last post by mariavd on July 26, 2017, 11:44:20 am »
Thank you very much, Arnim!
14
Ricc2 / Re: Diagnostics for SCS-MP2 calculation
« Last post by Arnim on July 26, 2017, 11:19:52 am »
Hello,

you will the D1 diagnostic with a single point calculation.
$ricc2
mp2 d1diag
scs   cos= 1.20000   css= 0.33333

For the D2 diagnostic would have to call for a gradient.
$ricc2
mp2 d1diag
geoopt model=mp2
scs   cos= 1.20000   css= 0.33333
$D2-diagnostic

Cheers,

Arnim
15
Ricc2 / Diagnostics for SCS-MP2 calculation
« Last post by mariavd on July 25, 2017, 07:49:06 pm »
Hello,

I optimised the geometry of several molecules at the SCS-MP2/def2-TZVP level and now I am trying to obtain the diagnostics for the calculations. According to the manual I only need to add the d1diag keyword to the ricc2 group in the control file but I cannot see any diagnostics data in the output. This is the part of the control file:

$ricc2
  mp2 d1diag
  geoopt model=mp2       state=(x)
  scs   cos= 1.20000   css= 0.33333


I execute the calculation with TM 7.1 by calling ricc2 > ricc2.out

What could I have done wrong?
16
Hi,

did you just increase $maxcor or also the user limits as explained in the FAQ (for example, ulimit -s unlimited)?

Antti
17
Aoforce and Numforce / Re: vibrational frequency analysis for symmetric molecule
« Last post by chandra on July 18, 2017, 10:28:56 am »
Following is my control file.

control file:

$lastdiag
$rundimensions
dim(fock,dens)=125226
   natoms=28
   nshell=189
   nbf(CAO)=498
   dim(trafo[SAO<-->AO/CAO])=968
   rhfshells=1
$energy    file=energy
$scfdump
$drvopt
cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$maxcor    5000
$dft
 functional pbe
 gridsize m3
$subtitle
SP,DFT/no-RI,PBE,charge 0,cs,def2-TZVP,FREQ
$dipole from dscf
  x     0.40232309308333    y     0.22808244082158    z    -0.00000000000001    a.u.
   | dipole | =    1.1755095280  debye
$scfiterlimit    30
$coord    file=coord
$jbas    file=auxbasis
$thime    5
$scfconv    6
$charge from dscf
          0.000 (not to be modified here)
$scforbitalshift    automatic=.1
$grad    file=gradient
$optimize
 internal off
 redundant off
 cartesian on
 global off
$symmetry    cs
$tmole
$basis    file=basis
$cosmo_out    file=job_notRun_65.cosmo
$scfmo   file=mos
$title    tmolecal
$atoms
h 11-17,19-28 \
   basis = h def2-TZVP
n 18 \
   basis = n def2-TZVP
c 1-10 \
   basis = c def2-TZVP
$scfdamp     start=0.700 step=0.050 min=0.100
$operating system unix
$thize    0.10000000E-04
$scfintunit
unit=30       size=0        file=twoint
$scfdiis
$last SCF energy change = -445.62776
$closed shells
 a'      1-27                                   ( 2 )
 a"      1-15                                   ( 2 )
$actual step      force
$orbital_max_rnorm 0.17612274894689E-04
$restart force
$end

18
Aoforce and Numforce / Re: vibrational frequency analysis for symmetric molecule
« Last post by chandra on July 18, 2017, 10:20:18 am »
Hi Antti,

Thank you for the reply. I increased the memory but it didn't help me. I got an error 137 and following lines are written in error.output.

/pfs/data4/software_fh2/bw/chem/turbomole/7.1_tmolex42/TURBOMOLE/bin/em64t-unknown-linux-gnu_smp/aoforce: line 40: 25104 Killed   $TURBODIR/bin/`sysname`/aoforce_omp $STROPT

Please find the attached input and output files. Let me know if i am missing anything in my input.
19
Hi,

It seems that the actual error message is not printed in the output. So, you would find it in a batch system log file or in your terminal. My guess is that this is a memory-related issue. Please see the following FAQ: http://www.turbo-forum.com/index.php/topic,23.0.html

Quote
In the manual it is mentioned that for high symmetric systems turbomole fails to calculate the hessain matrix/forces
I'm pretty sure that Turbomole has no problems for highly symmetric systems. Even some really high-symmetry point groups that do not exist in most programs work fine with aoforce (e.g. D24h). The only case where I've encountered problems with aoforce is point groups with complex irreducible (E) representations. For those, aoforce prints a warning and you probably should use NumForce. However, Cs is certainly no problem.

Quote
I also want to know if there is a way to confirm that the optimized structure that I obtained is minimum energy geometry without  calculating the vibrational frequeny analysis.
To confirm the structure as true local minimum at the potential energy surface, you need to run a vibrational frequency analysis. Making sure that you have the lowest energy conformer/isomer is another type of problem and for this you need to systematically check the energies of other reasonable conformations/isomers.

Best,
Antti
20
Aoforce and Numforce / vibrational frequency analysis for symmetric molecule
« Last post by chandra on July 17, 2017, 06:15:10 pm »
Hi,

I am looking at the optimization of -NH2 functionalized adamantane  molecule (cs symmetry) using DFT (PBE/def2-tzvp) method. I am able to optimize the structure. To confirm that the the optimized geometry that I have obtained is local minima I should perform vibrational frequency analysis. I tried  but unable to calculate the vibrational frequencies (please see the attached file). I am always getting an error. Please let me know what is the issue. In the manual it is mentioned that for high symmetric systems turbomole fails to calculate the hessain matrix/forces.  I also want to know if there is a way to confirm that the optimized structure that I obtained is minimum energy geometry without  calculating the vibrational frequeny analysis.
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