Hi there, I am trying to calculate the static dipole polarizability with turbomole 7.5. This question is an extension to the previous one "
https://forum.turbomole.org/index.php/topic,1265.msg3663.html#new"
As per the suggestion by
UWE I could calculate the same with HF method with Tmolex and by define. However, I can not do that for post hf methods like ccsd(t) or cc2. Although my desired level would be ccsd(t).
I am sharing my control file here (for cc2 as shown in the manual),
$title
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
basis =def2-QZVPPD
cbas =def2-QZVPPD
$basis file=basis
$scfmo file=mos
$closed shells
a 1-5 ( 2 )
$scfiterlimit 30
$scfconv 7
$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
$ricc2
cc2
$laplace
conv=4
$response
sop operators=(diplen,diplen) relaxed
$rundimensions
natoms=3
nbf(CAO)=158
nbf(AO)=132
$last step ccsdf12
$last SCF energy change = -.18016522E-09
$charge from dscf
0.000 (not to be modified here)
$dipole from dscf
x -0.00000000000002 y 0.67639454111482 z 0.38602176465619 a.u.
| dipole | = 1.9795155875 debye
$orbital_max_rnorm 0.24361361079503E-05
$cbas file=auxbasis
$end
Along with the output. It shows the cc2 energy but no tensor. I have run dscf and then ccsdf12 module. Below is the output from ccsdf12 module.
OpenMP run-time library returned nthreads = 48
ccsdf12 (beethoven) : TURBOMOLE rev. V7.5.0 compiled 13 Jun 2020 at 23:30:16
Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe
2022-03-08 12:04:41.380
************************************************************
* *
* 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 48 thread(s) |
*-----------------------------------------------------------------------*
+--------------------------------------------------+
| Atomic coordinate, charge and isotop information |
+--------------------------------------------------+
atomic coordinates atom charge isotop
0.00000000 -0.10935034 -2.79640355 o 8.000 0
0.00000000 1.55511958 -3.50622571 h 1.000 0
0.00000000 0.15022504 -0.98141515 h 1.000 0
center of nuclear mass : 0.00000000 -0.00169876 -2.73456878
center of nuclear charge: 0.00000000 0.08305419 -2.68588692
+--------------------------------------------------+
| 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 1 86 66 def2-QZVPPD [8s5p4d2f1g|16s9p4d2f1g]
h 2 36 33 def2-QZVPPD [4s4p2d1f|7s4p2d1f]
---------------------------------------------------------------------------
total: 3 158 132
---------------------------------------------------------------------------
total number of primitive shells : 46
total number of contracted shells : 42
total number of cartesian basis functions : 158
total number of SCF-basis functions : 132
symmetry group of the molecule : c1
the group has the following generators :
c1(z)
1 symmetry operations found
there are 1 real representations : a
=========================================================================
restricted closed shell calculation for the wavefunction models:
CC2 - Approximate CC Singles and Doubles
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 : 30
maximum number DIIS vectors : 10
max. dim. of reduced space : 100
core memory limit (MB) : 24000
Scratch Directory :
=========================================================================
der. integral neglect threshold : 0.10E-07
integral neglect threshold : 0.21E-10
integral storage threshold THIZE : 0.10E-04
integral storage threshold THIME : 5
+------------------------------------------+
| Auxiliary basis set information |
+------------------------------------------+
assign orbital basis set names as defaults
read basis sets from /home/mainaks/turbomol/TURBOMOLE/cbasen/
(basis sets have been saved in file auxbasis)
we will work with the 1s 3p 5d 7f 9g ... basis set
...i.e. with spherical basis functions...
type atoms prim cont basis
---------------------------------------------------------------------------
o 1 157 157 def2-QZVPPD [10s9p8d6f3g1h|10s9p8d6f3g1h]
h 2 65 65 def2-QZVPPD [7s5p4d2f1g|7s5p4d2f1g]
---------------------------------------------------------------------------
total: 3 287 287
---------------------------------------------------------------------------
total number of primitive shells : 56
total number of contracted shells : 75
total number of cartesian basis functions : 373
total number of SCF-basis functions : 287
maximum number of shells which are related by symmetry : 1
The symmetry information takes 1 MB
*---------------------------------------------------------------------*
| simplified C1 algorithm will be applied |
*---------------------------------------------------------------------*
MOs are in ASCII format !
reading orbital data $scfmo from file mos
orbital characterization : scfconv=7
time elapsed for calculating density matrices : 0.316 sec
all orbitals will be active in the correlation treatment
Molecular Orbital Statistic:
============================
-----------------------------
orbitals in total:
-----------------------------
frozen occupied : 0
active occupied : 5
active virtual : 127
frozen virtual : 0
all together : 132
-----------------------------
time in riccmos cpu: 1.24 sec wall: 0.04 sec ratio: 28.0
total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB
calculation of (P|Q) ...
time in lp2sym cpu: 0.67 sec wall: 0.02 sec ratio: 28.0
calculation of the Cholesky decomposition of (P|Q)**(-1) ...
time in invmetri cpu: 0.18 sec wall: 0.01 sec ratio: 28.0
threshold for RMS(d[D]) in SCF was : 0.10E-06
integral neglect threshold : 0.21E-10
derivative integral neglect threshold : 0.10E-07
setting up bound for integral derivative estimation
increment for numerical differentiation : 0.00050000
=========================================================================
Energy of reference wave function is -76.0664790479200
Maximum orbital residual is 0.2436136107950E-05
Number of symmetry-nonredundant auxiliary basis functions: 287
Block lengths for integral files:
frozen occupied (BOI): 0 MiB
active occupied (BJI): 1 MiB
active virtual (BAI): 1 MiB
frozen virtual (BGI): 0 MiB
general (BTI): 1 MiB
=========================================================================
**************************************************************************
* *
* OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES *
* *
**************************************************************************
start CC2 from scratch because restart not enabled
Iter. MP2 energy Norm(Omega) Norm(t1) Norm(t2) cpu wall
...........................................................................
1 -76.3760479185 0.0630498156 0.00000 0.15097 0.04 0.00
...........................................................................
time in total cpu: 2.72 sec wall: 0.06 sec ratio: 46.2
*****************************************************
* *
* RHF energy : -76.0664790479 *
* correlation energy : -0.3095688706 *
* *
* Final MP2 energy : -76.3760479185 *
* D1 diagnostic : 0.0156 *
* *
*****************************************************
Iter. CC2 energy Norm(Omega) Norm(t1) Norm(t2) cpu wall
...........................................................................
1 -76.3779715691 0.0094297715 0.02268 0.15284 0.06 0.00
2 -76.3785043180 0.0015036730 0.03256 0.15362 0.06 0.00
3 -76.3785218266 0.0002963720 0.03334 0.15364 0.06 0.00
4 -76.3785235950 0.0000438226 0.03355 0.15364 0.06 0.00
5 -76.3785238755 0.0000053247 0.03355 0.15364 0.06 0.00
6 -76.3785238955 0.0000006492 0.03355 0.15364 0.06 0.00
...........................................................................
CC equations converged in 6 iterations.
last energy change : 0.20E-07
convergence threshold : 0.10E-06
norm of the vector function: 0.65E-06
convergence threshold : 0.10E-05
time in total cpu: 22.09 sec wall: 0.47 sec ratio: 47.0
**********************************************************************
* *
* RHF energy : -76.0664790479 *
* correlation energy : -0.3120448476 *
* *
* Final CC2 energy : -76.3785238955 *
* *
* D1 diagnostic : 0.0251 *
* *
**********************************************************************
------------------------------------------------------------------------
total cpu-time : 37.94 seconds
total wall-time : 1.00 seconds
------------------------------------------------------------------------
**** ccsdf12 : all done ****
2022-03-08 12:04:42.330
What could be the problem....
Thanks in advance.
Prasanta
