Dear all,
We are trying to optimize the first triplet exited state of a Pt complex with cc2 using turbomole. The most important section of the input is summarized below.
The optimization is not even able to make a single optimization cycle and it stops, after computing the CC2 excitation energies, with the error:
Gradient & energy will be written to control file
for the excited state (mult.,sym.,index,energy):
3a 1 ( 1.71 eV)
The semi-canonical algorithm will be used for densities
=== B matrix transformation for 1 state(s) ===
error in gradient step (1)
Has anyone come across this problem? Is it actually possible to optimize triplet excited state using ricc2 approach?
Thank you very much in advance.
INPUT
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$maxcor 2000
$denconv 0.10000000E-06
$cbas file=auxbasis
$ricc2
geoopt model=cc2 state=(a{3} 1)
$excitations
irrep=a multiplicity=3 nexc=1
$dipole from dscf
x 1.82648951788329 y -3.27090768662823 z -0.50465397033019 a.u.
| dipole | = 9.6082698777 debye
$freeze
implicit core= 36 virt= 0
$title
*
$closed shells
a 1-129 ( 2 )
$actual step ricc2
