Thanks, that has worked for a single molecule. Now, I attempt to run a larger cluster and the job fails with:
Screening Tolerance Information
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Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
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dft_scf:failed duplicate -991
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current input line :
798: task dft
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I didn't find any similar problem online and would appreciate some help.
Thanks
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