Input
! UKS cam-b3lyp D3 def2-tzvp def2/J RIJCOSX gridx6 NoFinalGridX grid6 finalgrid6 smallprint opt freq
%PAL NPROCS 32 END
%scf
CNVDIIS 1
Maxiter 500
Lshift 1.0
end
%Maxcore 100000
%output
Print [P_Basis]2
Print [P_MOs]1
end
%geom
calc_hess true
numhess true
recalc_hess 5
MaxIter 1000
end
%plots
dim1 120
dim2 120
dim3 120
Format Gaussian_cube
SpinDens ("porphyrin_spin.cube");
ElDens ("porphyrin_el.cube");
end
* xyz 1 2
I am attaching the output file.
I have changed the number of core and increased memory as well. but didnt work. Actually the hessian calculation part fails.
Any suggestion?
Andrey Degtyarev
You requested 100,000 * 32 MB = 3.2 TB of RAM.
This amount of memory was not in your computing system.
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