Hello,
I am new to turbomole. I am doing optimazation with COSMO model. But I am getting the following error messages:
force constant matrix will be read from $forceapprox
for BFGS(rank n) update of the hessian :
norm(g) =*********
max(|g|) =********* (threshold = 0.01)
averag(g) =********* (threshold = 0.001)
!!! WARNING !!! <diainv>: Matrix singular
determinant: 0.38685626-174 threshold: 0.10000000D-89
EXPECTED ENERGY CHANGE from <g|F|g> : -133.73330
OBSERVED ENERGY CHANGE : -7.92157 mHartree
gradient 1 gchk : 18257644000.4163 gold :
18257643999.0837
MODTRACE: no modules on stack
GETOLD : gradient mismatch !
relax ended abnormally
relax step ended abnormally
next step = relax
RELAX termination criterium:= 0
I would be grateful for any help to resolve this issue.
Many thaks.
