TURBOMOLE Modules > ccsdf12
CCSDF12 for SO2 - basis set?
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fhim300:
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
--- End quote ---
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
--- End quote ---
yannickf:
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:
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:
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
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