From NWChem
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| 11:36:35 AM PST - Wed, Jan 11th 2012 |
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Hi,
I try to calculate a frequency analysis with the methodology blyp/6-311++g(3df,3pd), but the CPKS equations did not converge, so I use the line " set int:acc_std 1d-14" in order to increase the integral precision, but I get the following error message: Superposition of Atomic Density Guess
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Sum of atomic energies: -2193.69563797
fxc: calc_type-l3d logic wrong 0
fxc: calc_type-l3d logic wrong 0
fxc: calc_type-l3d logic wrong 0
fxc: calc_type-l3d logic wrong 0
someone can help me?
thanks in advancement
Mariano
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