Hello everyone,
I'm having some problems while modeling a Au cluster embedded with organic molecules using DFT. I divided my system in fragments and they converge normally, except for the geometry with the gold atoms. The calculation crashes after few minutes, with this error message:
Caching 1el integrals
Rotation of axis
Time after variat. SCF: 10.1
Time prior to 1st pass: 10.1
Calculation failed to converge

Total DFT energy = 1266.929870285030
One electron energy = 6933.564657988991
Coulomb energy = 3495.147445437451
ExchangeCorr. energy = 132.476286200324
Nuclear repulsion energy = 2303.963628466834
Numeric. integr. density = 189.363633890303
Total iterative time = 178.8s
Occupations of the irreducible representations

irrep alpha beta
  
a 32.0 32.0
e+ 63.0 63.0
e 0.0 0.0

dft energy failed 0

This type of error is most commonly associated with calculations not reaching convergence criteria

The relevant parts of my code are:
geometry gold_atoms units angstroms print xyz
Au 6.12310 4.84578 5.53734
Au 7.51336 3.65903 3.10756
Au 4.85023 3.53199 1.64584
Au 7.20854 4.97958 0.38574
Au 5.81829 6.16632 2.81553
Au 4.42805 7.35307 5.24530
Au 3.45997 4.71874 4.07563
Au 3.15516 6.03928 1.35381
Au 5.51348 7.48686 0.09372
Au 4.12323 8.67361 2.52350
end
basis spherical
Au library SBKJC_VDZ_ECP
end
ECP ### SBKJC_VDZ_ECP basis set library
Au nelec 60
Au ul
1 4.3876300 10.7235800
Au S
0 1.5563600 6.3561200
2 3.7159300 364.4403900
2 4.0679200 428.1975300
Au P
0 1.1879800 4.4151800
2 3.0155100 136.5755000
2 3.5958800 194.2053500
Au D
0 35.2500000 8.8819800
2 5.0230700 86.7661200
Au F
0 1.6888100 6.2160300
END
set geometry gold_atoms
dft
xc pbe0
grid fine
print low
vectors input atomic output gold_atoms.mo
end
task dft energy
Do anyone have some advice of what am I doing wrong? I've tried changing the grid, the xc function, the basis set, but none of these works. About the geometry, it is a cut from a Au55 cuboctahedron, so I would like to keep it that way. Any hints?
