Author Topic: CCSDF12 for SO2 - basis set?  (Read 5648 times)

fhim300

• Newbie
• Posts: 2
• Karma: +0/-0
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
\$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

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

ccsdf12 ended abnormally
« Last Edit: January 16, 2024, 08:59:37 AM by fhim300 »

yannickf

• Jr. Member
• Posts: 14
• Karma: +0/-0
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

• Newbie
• Posts: 2
• Karma: +0/-0
Re: CCSDF12 for SO2 - basis set?
« Reply #2 on: January 16, 2024, 03:15:24 PM »
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

• Jr. Member
• Posts: 14
• Karma: +0/-0
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