Dear all,
I am having trouble converging serial Turbomole 6.4 BP86/def2-SV(P) ridft calculations on a series of C3 symmetric molecules, when using COSMO
at the same time:
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
129 -1032.8300891532 -4187.4823349 1753.6876868 0.915D-01 0.504D-10
Exc = -126.028852111 Coul = 1879.71653890
N = 137.99588874
Ediel =-0.152851784008E-01
current damping = 0.300
Norm of current diis error: 0.10683
max. resid. norm for Fia-block= 9.914D-04 for orbital 13e
max. resid. fock norm = 1.135D-03 for orbital 13e
irrep e : virtual orbitals shifted by 0.07967
WARNING
Symm. of e-repr. not preserved in 4943 cases
Max deviation in the symm. blocks: 1.665733858134285E-003
WARNING
Antisymm. of e-repr. not preserved in 4946 cases
Max deviation in the antis. blocks: 1.136402495277015E-003
WARNING
Symm. of e-repr. not preserved in 4950 cases
Max deviation in the symm. blocks: 979.917033488670
WARNING
Antisymm. of e-repr. not preserved in 4950 cases
Max deviation in the antis. blocks: 613.185325593434
COSMO: using sym. in pot. calc.
This reminds me of a similar and probably related problem reported in this forum:
http://www.turbo-forum.com/index.php?topic=377.0Without symmetry the calculation converges just fine in less than 15 steps. I already tried to play with damping factors and starting from a calculation without solvation, albeit without success. Any suggestions?
Thanks in advance