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1
Ricc2 / Re: Negative excitation energies in ADC(2)
« Last post by Arnim on January 21, 2019, 10:12:28 am »
Hello Daniel,

it could be that the ground state of these geometries can not be decribed with a single-reference wave function. Then you would have to apply multi-reference methods to sudy them.
However, having not looked at the systems in detail, this is only a guess.

Cheers,

Arnim
2
Ricc2 / Negative excitation energies in ADC(2)
« Last post by dcav on January 18, 2019, 07:51:58 pm »
Dear all,
    I am trying to obtain a relaxed scan of furan and some other molecules in the S1 state, using sos-ri-adc(2)/def2-tzvp, and increasing C-O distance. Several of the initial geometries appear to approach conical intersections well documented in the literature. However, a couple of these geometries have a negative S1 excitation energy. How should I interpret this? Is this calculation still reliable?

   Here is a fragment of the control file for the ricc2 calculation:

$denconv     0.10000000E-06
$freeze
 implicit core=    5 virt=    0
$cbas    file=auxbasis
$ricc2
  adc(2)
  geoopt model=adc(2)    state=(a 1)
  sos   cos= 1.30000
  maxiter=60
$excitations
  irrep=a  multiplicity=  1  nexc=  4  npre=  5  nstart=  6
$closed shells
 a       1-18                                   ( 2 )


   Also, some of the output of ricc2.

 +==================================================================+
 | sym | multi | state |          CCS excitation energies           |
 |     |       |       +--------------------------------------------+
 |     |       |       |   Hartree    |     eV       |     cm-1     |
 +==================================================================+
 | a   |   1   |   1   |    0.0077019 |      0.20958 |     1690.370 |
 | a   |   1   |   2   |    0.1500643 |      4.08346 |    32935.306 |
 | a   |   1   |   3   |    0.1510398 |      4.11000 |    33149.398 |
 | a   |   1   |   4   |    0.2295911 |      6.24749 |    50389.415 |
 | a   |   1   |   5   |    0.2469002 |      6.71850 |    54188.332 |
 +==================================================================+
 

+================================================================================+
 | sym | multi | state |          ADC(2) excitation energies    |  %t1   |  %t2   |
 |     |       |       +----------------------------------------+--------+--------+
 |     |       |       |   Hartree    |    eV      |    cm-1    |    %   |    %   |
 +================================================================================+
 | a   |   1   |   1   |   -0.0086017 |   -0.23406 |  -1887.848 |  89.97 |  10.03 |
 | a   |   1   |   2   |    0.0606178 |    1.64949 |  13304.069 |  82.25 |  17.75 |
 | a   |   1   |   3   |    0.1137216 |    3.09452 |  24959.007 |  90.70 |   9.30 |
 | a   |   1   |   4   |    0.1630437 |    4.43665 |  35783.961 |  87.32 |  12.68 |
 +================================================================================+

   Thanks in advance for any help,

   Daniel.
3
Define / Re: B97-3c
« Last post by uwe on January 18, 2019, 05:26:31 pm »
Hi Chris,

if you choose b97-3c as functional and switch on DFT-D ($disp3 bj), it will automatically add the three-body terms. But it does of course no harm if you include it explicitly by adding -abc to the $disp3 option.
So setting the functional name and adding $disp3 bj is sufficient.

TmoleX does, by the way, also allows one to use B97-3c, just make sure to switch from DFT to DFT+Dispersion in the method panel.

A remark: While you are allowed to use any basis set you like, B97-3c is designed for the mTZVP set (more or less def-TZVP, but with some modifications for some elements like a different polarization function).

Regards,

Uwe
4
Mpshift / Re: NICS using a hybrid functional?
« Last post by uwe on January 10, 2019, 10:31:25 pm »
Hi Christian,

it is fixed. Please contact the support to get a patched version.

Regards,

Uwe
5
Mpshift / Re: NICS using a hybrid functional?
« Last post by cneiss on January 07, 2019, 05:02:59 pm »
Hi Uwe,

I just tried (both with and without basis functions at the central zero-charge atom), but unfortunately same result...

Best,
Christian

6
Mpshift / Re: NICS using a hybrid functional?
« Last post by uwe on January 07, 2019, 04:49:18 pm »
Hi,

did you try not to use a dummy atom but e.g. a hydrogen atom with charge=0 ?

Regards,

Uwe
7
Mpshift / NICS using a hybrid functional?
« Last post by cneiss on January 07, 2019, 04:36:31 pm »
Dear TM developers,

I tried to calculate the nuclear independent chemical shielding at the center of a benzene ring using the B3LYP functional.
To do so, I defined a dummy atom "q" at the benzene center (without basis functions) and run sucessively ridft and mpshift.
In the  mpshift calculation, however, the CPHF equations do not (and will obviously never) converge for the dummy center.
From the output:

convergence for all atoms not yet reached, max( 13) =        Infinity

Is it nevertheless possible to calculate NICS with a hybrid functional using TM, and how should one proceed?

Best wishes,
Christian

PS:
This is the control file:

$title
$operating system unix
$symmetry d6h
$redundant    file=coord
$user-defined bonds    file=coord
$coord    file=coord
$intdef    file=coord
$optimize
 internal   on
 redundant  on
 cartesian  off
 global     off
 basis      off
$atoms
c  1-6                                                                         \
   basis =c def2-TZVP                                                          \
   jbas  =c def2-TZVP
h  7-12                                                                        \
   basis =h def2-TZVP                                                          \
   jbas  =h def2-TZVP
q  13                                                                          \
   basis =none                                                                 \
   jbas  =none
$basis    file=basis
$rundimensions
   dim(fock,dens)=32400
   natoms=13
   nshell=90
   nbf(CAO)=252
   dim(trafo[SAO<-->AO/CAO])=2264
   rhfshells=1
   nbf(AO)=222
$scfmo   file=mos
$scfiterlimit       30
$thize     0.10000000E-04
$thime        5
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor    500 MiB  per_core
$scforbitalshift  automatic=.1
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$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
$dft
   functional b3-lyp
   gridsize   m3
$scfconv   6
$scfdamp   start=0.700  step=0.050  min=0.050
$ricore      500
$rij
$denconv     0.10000000E-06
$last SCF energy change = 0.22861229E-07
$charge from ridft
          0.000 (not to be modified here)
$dipole from ridft
  x    -0.00000000000000    y     0.00000000000000    z     0.00000000000000    a.u.
   | dipole | =    0.0000000000  debye
$optinfo       file=optinfo
$hessapprox   file=hessapprox
$jbas    file=auxbasis
$closed shells
 a1g     1-3                                    ( 2 )
 e1g     1                                      ( 2 )
 e2g     1-3                                    ( 2 )
 a2u     1                                      ( 2 )
 b1u     1                                      ( 2 )
 b2u     1-2                                    ( 2 )
 e1u     1-3                                    ( 2 )
$fldopt
 1st derivative off
 2nd derivative off
 edelt =   0.5000E-02
 fields off
 geofield off
$last step     mpshift
$orbital_max_rnorm 0.17865070958222E-03
$subenergy  Etot         E1                  Ej                Ex                 Ec                 En                 Disp
-232.1884165385    -715.2170183005     307.1375979636    -26.40182675098    -1.635918021522     203.9338340600    -.5085489075856E-02
$end

and this is the coord file:

$coord
    2.27720206816229     -1.31474322705267      0.00000000000000      c
    2.27720206816229      1.31474322705267      0.00000000000000      c
   -0.00000000000000      2.62948645410535      0.00000000000000      c
   -2.27720206816229      1.31474322705267      0.00000000000000      c
   -2.27720206816229     -1.31474322705267      0.00000000000000      c
   -0.00000000000000     -2.62948645410535      0.00000000000000      c
    4.04988738280596     -2.33820357065069      0.00000000000000      h
    4.04988738280596      2.33820357065069      0.00000000000000      h
   -0.00000000000000      4.67640714130138      0.00000000000000      h
   -4.04988738280596      2.33820357065069      0.00000000000000      h
   -4.04988738280596     -2.33820357065069      0.00000000000000      h
   -0.00000000000000     -4.67640714130138      0.00000000000000      h
    0.00000000000000      0.00000000000000      0.00000000000000      q
$end

8
TmoleX - general topics / Re: Forgot to activate cosmo file generation
« Last post by uwe on January 03, 2019, 12:11:35 pm »
Hi,

if you optimize the geometry without cosmo you will get the structure of the ground state minimum in gas phase. Running a single-point energy calculation with cosmo (just switch on cosmo and run ridft or start in TmoleX a "Single Point -> Energy & Gradient (ground state)" calculation) will result in a cosmo file, but at the gas phase minimum.

I'd recommend to rerun a geometry optimization with cosmo to make sure to get the correct minimum structure and energy with cosmo. It should not take too many geometry cycles - and if it does, you are far from the cosmo minimum and therefore a geometry optimization was needed anyway.

Regards,

Uwe
9
Riper / Re: transiton state search
« Last post by Aleksandar Staykov on January 03, 2019, 03:17:00 am »
Dear Dr. Sierka,

Thank you very much! I will contact the support.

Regards,
Alex
10
TmoleX - general topics / Forgot to activate cosmo file generation
« Last post by Desang on January 02, 2019, 09:15:22 pm »
Hi there. I'm a new user of turbomole. I'm just wondering if there is an easy way to create cosmo files after geometry optimisation of compounds has been completed? Rather than rerun the same job again. Thanks~
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