NBO Warnings

NBO Warnings

Postby jdacchio » Sat Feb 04, 2017 12:35 pm

Hello!

I ran a geometry optimization/NBO analysis using ORCA 3.0.3, and got the following warnings:

Code: Select all
Warning: alpha MOs are non-orthogonal; program will continue
 Warning: beta MOs are non-orthogonal; program will continue

 Warning: -15772.10812 electrons reside outside the linearly independent MO space

 Warning: -15772.10812 electrons reside outside the linearly independent MO space


Is this anything I should be worried about? The system is a dimolybdenum oxalate-bridged complex (3(O2CH)Mo2(C2O4)(Mo2(O2CH)3) with the following ORCA parameters:

Code: Select all
!PAL4 UKS B3LYP/G NBO ECP{SDD=Mo,SD(28,MWB)} TightSCF printbasis

%scf convcheckmode 0
    maxiter 2000
end

%output
        Print[P_MOs] 1
        Print[P_Basis] 2
        Print[P_ReducedOrbPopMO_L] 1
end

%basis
newgto C "def2-SVP" end
newgto H "def2-SVP" end
newgto O "def2-SVP" end
end


Thanks!

Jason
jdacchio
 
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Joined: Mon Aug 19, 2013 11:31 pm

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