Dear Turbomole Experts,
I am using Turbomole V7.6.
Documentation for this version says
"As an alternative to BCCD theory, it is possible (but not recommended) to used Kohn-Sham
orbitals to define the reference. When using orbitals other than converged HF orbitals, it is
necessary to add the $non-canonical MOs data group to the control file. When performing
an F12 calculation, the option r12orb arb should be set in the $rir12 data group."
That would suggest a possibility for KS-CCSD and even KS-CCSD(F12), perhaps both with (T).
I tried that with ccsdf12 program and control file containing both $non-canonical (somewhere inside, I hope it does not depend at which line) and "r12orb arb" under $rir12.
But I am getting this error
there are 1 real representations : a
PBE functional
exchange: LDA + PBE
correlation: LDA (PW) + PBE
Error: You are running a MP2 or CC2 starting from a DFT wavefunction!!!
========================
internal module stack:
------------------------
ccsdf12
========================
Error: ricc2 call with DFT input without $non-canonical MOs!
ccsdf12 ended abnormally
Even if I remove the r12 group and try CCSD only
For that case, my control looks this way
$title
$operating system unix
$symmetry c1
$coord file=coord
$user-defined bonds file=coord
$atoms
u 1 \
basis =u def-TZVPP \
ecp =u def-ecp \
jbas =u def-TZVPP \
jkbas =u def-TZVPP \
cbas =u def-TZVPP \
cabs =u def-TZVPP
n 2 \
basis =n def-TZVPP \
jbas =n def-TZVPP \
jkbas =n def-TZVPP \
cbas =n def-TZVPP \
cabs =n def-TZVPP
h 3 \
basis =h def-TZVPP \
jbas =h def-TZVPP \
jkbas =h def-TZVPP \
cbas =h def-TZVPP \
cabs =h def-TZVPP
f 4 \
basis =f def-TZVPP \
jbas =f def-TZVPP \
jkbas =f def-TZVPP \
cbas =f def-TZVPP \
cabs =f def-TZVPP
i 5 \
basis =i def-TZVPP \
ecp =i def-ecp \
jbas =i universal-ecp-28 \
jkbas =i def-TZVPP \
cbas =i def-TZVPP \
cabs =i def-TZVPP
$basis file=basis
$ecp file=basis
$rundimensions
dim(fock,dens)=37998
natoms=5
nshell=67
nbf(CAO)=272
dim(trafo[SAO<-->AO/CAO])=377
rhfshells=1
$scfmo file=mos
$closed shells
a 1-28 ( 2 )
$scfiterlimit 88000
$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 10000
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$optimize
internal off
cartesian on
global off
basis off logarithm
$energy file=energy
$grad file=gradient
$dft
functional pbe
gridsize m3
$non-canonical
$ricore 10000
$rij
$rik
$rijk
$jbas file=auxbasis
$jkbas file=auxbasis
$cbas file=auxbasis
$cabs file=auxbasis
$denconv 0.10000000E-06
$freeze
implicit core= 11 virt= 0
$ricc2
ccsd
ccsd(t)
maxiter= 8000
$actual step ccsdf12
$last SCF energy change = -643.58066
$charge from ridft
-0.000 (not to be modified here)
$dipole from ridft
x -0.75023138749199 y -1.23964287211684 z 0.45163533372526 a.u.
| dipole | = 3.8577405755 debye
$last CCSD(T) energy change= -1.3327364
$orbital_max_rnorm 0.60247648800647E-06
$subenergy Etot E1 Ej Ex Ec En
-643.5806634271 -1507.842006592 684.9512221314 -46.42441186514 -2.343613030755 228.0781459297
$end
$pnoccsd
mp2
localize boys
prepno davidson
mxrdim 8000
What is the problem here, please?
What I shall do to run KS-CCSD correctly?
