Author Topic: CCSDF12 for SO2 - basis set?  (Read 4499 times)

fhim300

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CCSDF12 for SO2 - basis set?
« on: January 15, 2024, 05:30:07 PM »
Hi everyone,
I've got a probably very basic question on a CCSD-F12 computations on sulfur containing molecules (relatively new to TM and experimentalist... ::)). I followed the typical steps in 'define' just for SO2 for now, but there is a problem in reading in the (complementary auxiliary) basis set. Since my other computations on non-sulfur containing organic molecules work, I assume that the problem is the sulfur atom.
I attach the control and ccsdt.out files below.
Any advice? I couldn't find anything related in this forum or the rest of the web.

Thanks!

Here's the control file:
Quote
$title
$symmetry c1
$redundant    file=coord
$user-defined bonds    file=coord
$coord    file=coord
$optimize
 internal   on
 redundant  on
 cartesian  off
 global     off
 basis      off
$atoms
c  1-5,10                                                                      \
   basis =c def2-TZVP                                                          \
   cbas  =c def2-TZVP                                                          \
   cabs  =c def2-TZVP                                                          \
   jkbas =c def2-TZVP
h  6-9,11                                                                      \
   basis =h def2-TZVP                                                          \
   cbas  =h def2-TZVP                                                          \
   cabs  =h def2-TZVP                                                          \
   jkbas =h def2-TZVP
o  12                                                                          \
   basis =o def2-TZVP                                                          \
   cbas  =o def2-TZVP                                                          \
   cabs  =o def2-TZVP                                                          \
   jkbas =o def2-TZVP
$basis    file=basis
$scfmo   file=mos
$scfiterlimit      150
$scfconv        8
$thize     0.10000000E-04
$thime        5
$scfdamp   start=0.300  step=0.050  min=0.100
$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
$denconv     0.10000000E-06
$closed shells
 a       1-24                                   ( 2 )
$ricc2
  ccsd(t)
$rir12
  ansatz      2
  ccsdapprox  ccsd(f12*)
  no_f12metric
  r12model    B
  comaprox    F+K
  cabs        svd  1.0000E-08
  examp       fixed  noflip
  corrfac     LCG
  cabsingles  on
$lcg
  nlcg    6
  slater  1.4000
$last step     ccsdf12
$orbital_max_rnorm 0.31582111923619E-05
$last SCF energy change = -304.78228
$charge from dscf
          1.000 (not to be modified here)
$dipole from dscf
  x    -4.02680853050850    y     2.35939744126213    z     0.72774563654345    a.u.
   | dipole | =   12.0060583565  debye
$cabs file=auxbasis
$jkbas file=auxbasis
$cbas file=auxbasis
$last CCSD(T) energy change= -1.6330037
$end

And this is the ccsdt.out file:
Quote
   OpenMP run-time library returned nthreads =  1

 ccsdf12 (lv3clsclc036.xxx.com) : TURBOMOLE rev. compiled 20 Jun 2019 at 11:03:34
 Copyright (C) 2019 TURBOMOLE GmbH, Karlsruhe


    2024-01-15 16:15:41.977


          ************************************************************
          *                                                          *
          *              C C S D F 1 2   P R O G R A M               *
          *                                                          *
          *               the quantum chemistry groups               *
          *                  at the universities in                  *
          *            Karlsruhe, Bochum, Bristol & Mainz            *
          *                                                          *
          ************************************************************


   *-----------------------------------------------------------------------*
   |                     program will use  1 thread(s)                     |
   *-----------------------------------------------------------------------*


              +--------------------------------------------------+
              | Atomic coordinate, charge and isotop information |
              +--------------------------------------------------+

                    atomic coordinates            atom    charge  isotop
          4.88497890   -0.38271830   -1.84350079    o      8.000     0
          2.41787435   -0.02228989   -2.89170372    s     16.000     0
          0.27305503   -0.10970994   -1.24626815    o      8.000     0
 
       center of nuclear mass  :    2.49836366   -0.13413805   -2.21897945
       center of nuclear charge:    2.49844566   -0.13425200   -2.21829409

              +--------------------------------------------------+
              |               basis set information              |
              +--------------------------------------------------+

              we will work with the 1s 3p 5d 7f 9g ... basis set
              ...i.e. with spherical basis functions...

   type   atoms  prim   cont   basis
   ---------------------------------------------------------------------------
    o        2     24     14   def2-SVP   [3s2p1d|7s4p1d]
    s        1     36     18   def2-SVP   [4s3p1d|10s7p1d]
   ---------------------------------------------------------------------------
   total:    3     84     46
   ---------------------------------------------------------------------------

   total number of primitive shells          :   30
   total number of contracted shells         :   20
   total number of cartesian basis functions :   49
   total number of SCF-basis functions       :   46


 symmetry group of the molecule :   c1

 the group has the following generators :
   c1(z)

    1 symmetry operations found

 there are 1 real representations :   a   


   =========================================================================


     unrestricted open shell calculation for the wavefunction models:
               CCSD(T)    - CC Singles and Doubles With Pert. Triples Corr.


     global parameters for ricc2 program:

        hard restart (reuse of interm.) :  disabled
        soft restart (reuse of vectors) :  disabled
        threshold for vector function   :    0.100000E-05
        convergence threshold energy    :    0.100000E-06
        linear dependence threshold     :    0.100000E-13
        global print level              :      1
        maximum number of iterations    :   150
        maximum number DIIS vectors     :    10
        max. dim. of reduced space      :   100
        core memory limit (MB)          :  7000


     CCSD(T) energy only: Energy will be calculated directly from T3 amplitudes!

     Scratch Directory :


   =========================================================================
 
   ===============================================
   |   This is a calculation using explicitly    |
   |   correlated wavefunctions.                 |
   |   linear combination of gaussians (LCG)     |
   |          gamma =   1.400                    |
   |   exponent            coefficient           |
   |     0.4329640000000000  -0.2245714285714286 |
   |     1.9678399999999998  -0.2169285714285715 |
   |     7.0991199999999992  -0.1200714285714286 |
   |    23.8335999999999970  -0.0700785714285714 |
   |    89.9051999999999794  -0.0430285714285714 |
   |   498.6239999999999668  -0.0266142857142857 |
   ===============================================
 

    der. integral neglect threshold  :  0.10E-07
    integral neglect threshold       :  0.68E-10
    integral storage threshold THIZE :  0.10E-04
    integral storage threshold THIME :         5


                  +--------------------------------------------------+
                  |  Complementary Auxiliary Basis Set Information   |
                  +--------------------------------------------------+

              assign orbital basis set names as defaults
              read basis sets from /xxx/other/abmethod/tm//cabasen/

========================
 internal module stack:
------------------------
    ccsdf12
========================

 Problem reading basis set(s)
 ccsdf12 ended abnormally
« Last Edit: January 16, 2024, 08:59:37 AM by fhim300 »

yannickf

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Re: CCSDF12 for SO2 - basis set?
« Reply #1 on: January 15, 2024, 06:51:59 PM »
Hi,


the complementary auxiliary basis (cabs) sets are stored in the directory cabasen. There is no cabs optimized for def2-TZVP for sulfur. However, cabs are available for the cc or Dunning basis sets such as aug-cc-pVTZ etc., these were downloaded from K.A. Peterson's homepage on July 27, 2009. So, you could also check Peterson's homepage for updates.

Best regards

fhim300

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Re: CCSDF12 for SO2 - basis set?
« Reply #2 on: January 16, 2024, 03:15:24 PM »
Thanks for the quick answer.
It worked. I found the right basis set here (http://cosmologic-services.de/basis-sets/basissets.php) and put it in the cabasen directory and my calculation was successful.

yannickf

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Re: CCSDF12 for SO2 - basis set?
« Reply #3 on: January 16, 2024, 04:15:20 PM »
Hi,

Unfortunately, there are no cabs at the given link. So, you have likely used a cbas (not a cabs) for the calculations. The cbas is intended for MP2, CC, RPA calculations but it is not designed as a cabs for F12. I would recommend using the available cabs with the cc basis sets.

There are four auxiliary basis sets in Turbomole:
1) jbas: RI-J with ground-state calculations at DFT/HF level.
2) jkbas: RI-K calculations.
3) cbas: RI calculations with correlated methods.
4) cabs: F12 calculations.

Best regards