I have successfully found the way to calculate the static polarizability with HF (from TmoleX) and generating control by hand.
However, I can not do the same for CCSD. TmoleX could not do that. I was trying to do that with define.
I could successfully implement ccsd within the ricc2 module, but within resp, there is only fop (first order property). I have also checked the manual "Ground State Second-Order Properties with MP2 and CC2". To compute the static orbital relaxed polarizabilities, I have to use,
$response
sop operators=(diplen,diplen) relaxed
Since, I could not find the the option from define, I added it manually. I also added the laplace=4 (without knowing what it does here).
Then I ran dscf module followed by ricc2 (which states that ccsd is in ccsdf12 , not in ricc2). Then I ran ccsdf12 which ended abnormally.
I am attaching the control and ccsdf12 output.
$title
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
o 1 \
basis =o def2-TZVP
h 2-3 \
basis =h def2-TZVP
$basis file=basis
$scfmo file=mos
$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
ccsd
maxiter= 101
$laplace
conv=4
$response
sop operators=(diplen,diplen) relaxed
$rundimensions
natoms=3
nbf(CAO)=48
nbf(AO)=43
$closed shells
a 1-5 ( 2 )
$actual step ricc2
$orbital_max_rnorm 0.34522206215123E-05
$last SCF energy change = -75.668248
$charge from dscf
0.000 (not to be modified here)
$dipole from dscf
x 0.56305651579112 y 0.76490931398787 z 0.09993415747788 a.u.
| dipole | = 2.4274936608 debye
$end
The ccsdf12 outout:
data group $actual step is not empty
due to the abend of ricc2
this is only a subsequent error message
check reason for abend in the other output files ...
use the command 'actual -r' to get rid of that
========================
internal module stack:
------------------------
ccsdf12
turbo_setup
========================
CONTRL dead = actual step
ccsdf12 ended abnormally
What is the meaning of "data group $actual step is not empty
due to the abend of ricc2"?
What is/are the solutions?