Heavy elements and relativistic effects

[JakubV]

Dear Turbomole Users,

first I would like to apologize if this question was already asked in any variant or is easy to find an answer in the Reference book to TM.

I wonder about possibilities to reach the edge of the periodic table of elements (or to go slightly over) in Turbomole.
I see in TM 7.1 which I have now easy access to in "basen" files the heaviest element supported is Lr with Z = 103.

But I would wish to use TM 7.1 for example for NSgHFI chiral molecule optimization. What is the best way to do that?
I would be ok with scalar quasirelativistic calculation with some ECP and basis set found elsewhere in the literature (spin-orbit 2c-ECP are in general also supported, so that might be another step)

Maybe I could import them under file "sg" into basen directory and just run TM, but will be that element label recognized?
Or I will have to define the molecule with, let's say "Lr", important Seaborgium basis set under a new name to "lr" file in basen and change proton number of given atom (labelled "Lr") to Z = 106 (as Seaborgium has) and also change the number of electrons to get desired electroneutral molecule.

Could you recommend some better way or comment on the limits of TM with reaching superheavy elements? I suppose that for even heavier elements, quasirelativistic methods might be less accurate and I should use DHK.

Best regards,
JakubV

[JakubV]

Dear Turbomole Experts,

I would like to investigate molecules like UH+ (or neutral UH), which have several open shells (4 or 5 in scalar treatment), also with spin-orbit splitting included and possibly at the DFT level.

Combining UHF and spin-orbit (soghf) - is it somehow possible, please? As that would mean - Kramers unrestricted SCF/DFT...
Is there any Kramers unrestricted method in Turbomole, or could you hint to me software capable of that, please?

ROHF and soghf shall be possible to combine, but (possibly also since DFT is not well defined for ROHF) TM will not allow me to combine ROHF and DFT anyway.

Best regards,
JakubV

P.S.:  I apologise if it is somehow clear from the documentation.

[JakubV]

P.S. II: So I have tried the ROHF + soghf and faced this error.
How can I work around this, please?

Code: [Select]

              RI-J - INFORMATION
           ------------------------
 Contributions to RI integral batches:
  neglected integral batches:                     0
  direct contribution:                            0
  memory contribution:                   561
 Memory core needed for (P|Q) and Cholesky      1 MByte
 Memory core minimum needed except of (P|Q)     1 MByte
 Total minimum memory core needed (sum)         1 MByte

 ****************************************
 Memory allocated for RI-J    34 MByte
 ****************************************


 Difference densities switched on

 Exact HF-exchange is used

 Starting SCF iterations


 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
     1  -484.39648956847    -782.13430779     289.39910750    0.000D+00 0.203D-11
                            Ex   [ex-K]  = -49.5291743869
                            Coul [RI-J]   =  338.928281885
                            E[SO]        =  0.00000000000
Subroutine ddmat can not establish optimal linear combination of delta densities !
 Next fock matrix will be calculated from scratch !
Subroutine ddmat can not establish optimal linear combination of delta densities !
 Next fock matrix will be calculated from scratch !
                                              current damping :  2.000

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
     2                   NaN              NaN              NaN0.000D+00 0.203D-11
                            Ex   [ex-K]  =                NaN
                            Coul [RI-J]   =                NaN
                            E[SO]        =                NaN
Subroutine ddmat can not establish optimal linear combination of delta densities !
 Next fock matrix will be calculated from scratch !
Subroutine ddmat can not establish optimal linear combination of delta densities !
 Next fock matrix will be calculated from scratch !
                                              current damping :  2.050

 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
     3                   NaN              NaN              NaN0.000D+00 0.203D-11
                            Ex   [ex-K]  =                NaN
                            Coul [RI-J]   =                NaN
                            E[SO]        =                NaN
Subroutine ddmat can not establish optimal linear combination of delta densities !
 Next fock matrix will be calculated from scratch !
Subroutine ddmat can not establish optimal linear combination of delta densities !
 Next fock matrix will be calculated from scratch !
                                              current damping :  2.100
... and so on, there are only NaNs onward.

control file

Code: [Select]

$title
$symmetry c1
$user-defined bonds    file=coord
$coord    file=coord
$optimize
 internal   off
 redundant  off
 cartesian  on
 global     off
 basis      off
$atoms
u  1                                                                           \
   basis =u Cao-2c                                                             \
   ecp   =u def-ecp-2c                                                         \
   jbas  =u def-TZVPP
h  2                                                                           \
   basis =h aug-cc-pVTZ-2c                                                     \
   jbas  =h universal
$basis    file=basis
$ecp    file=basis
$scfmo   file=mos
$closed shells
 a       1-14                                   ( 2 )
$scfiterlimit     8000
$scfconv        8
$thize     0.10000000E-04
$thime        5
$scfdamp   start=2.000  step=0.050  min=0.50
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor    500 MiB  per_core
$scforbitalshift  closedshell=.4
$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
$soghf
$ricore      800
$rij
$jbas    file=auxbasis
$rundimensions
   natoms=2
   nbf(CAO)=164
   nbf(AO)=127
$last step     ridft
$charge from ridft
            NaN (not to be modified here)
$dipole from ridft
  x                  NaN    y                  NaN    z                  NaN    a.u.
   | dipole | =             NaN  debye
$spinor_real       file=spinor.r
$spinor_imag       file=spinor.i
$spinor shells
 a       1-14                                   ( 2 )
 a       19-20                                  ( 1 )
$end

coord

Code: [Select]

$coord
    0.00000000000000      0.00000000000000     -1.91876184798602      u
    0.00000000000000      0.00000000000000      1.91876184798602      h
$user-defined bonds
$end